bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)

C272H326Cl4F2N76O24 — CID 159719175

IUPACbis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCCC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCCC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc([N+]#[C-])cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc([N+]#[C-])cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc([N+]#[C-])c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc([N+]#[C-])c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2Cl)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2Cl)CC1
InChIInChI=1S/4C24H27N7O2.4C23H27ClN6O2.2C23H27FN6O2.2C19H28N6O2/c2*1-26-15-24(31-14-20(21(25)32)22(30-31)29-23(33)17-5-6-17)11-9-19(10-12-24)28-13-16-3-7-18(27-2)8-4-16;2*1-26-15-24(31-14-20(21(25)32)22(30-31)29-23(33)17-6-7-17)10-8-18(9-11-24)28-13-16-4-3-5-19(12-16)27-2;2*1-26-14-23(10-8-18(9-11-23)27-12-15-2-6-17(24)7-3-15)30-13-19(20(25)31)21(29-30)28-22(32)16-4-5-16;2*1-26-14-23(10-8-17(9-11-23)27-12-16-4-2-3-5-19(16)24)30-13-18(20(25)31)21(29-30)28-22(32)15-6-7-15;2*1-26-14-23(10-8-18(9-11-23)27-12-15-2-6-17(24)7-3-15)30-13-19(20(25)31)21(29-30)28-22(32)16-4-5-16;2*1-3-10-22-14-6-8-19(9-7-14,12-21-2)25-11-15(16(20)26)17(24-25)23-18(27)13-4-5-13/h2*3-4,7-8,14,17,19,28H,5-6,9-13,15H2,(H2,25,32)(H,29,30,33);2*3-5,12,14,17-18,28H,6-11,13,15H2,(H2,25,32)(H,29,30,33);2*2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32);2*2-5,13,15,17,27H,6-12,14H2,(H2,25,31)(H,28,29,32);2*2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32);2*11,13-14,22H,3-10,12H2,1H3,(H2,20,26)(H,23,24,27)
InChIKeyMZUTYBRXDRLIME-UHFFFAOYSA-N
MW5223.92 g/mol
LogP35.64
Rot. Bonds96

About bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)

bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) (PubChem CID 159719175) has the molecular formula C272H326Cl4F2N76O24 and a molecular weight of 5223.92 g/mol. Its IUPAC name is bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide).

Molecular Properties

Compound Namebis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)
PubChem CID159719175
Molecular FormulaC272H326Cl4F2N76O24
Molecular Weight5223.92 g/mol
Exact Mass5218.53
IUPAC Namebis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCCC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCCC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc([N+]#[C-])cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc([N+]#[C-])cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc([N+]#[C-])c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc([N+]#[C-])c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2Cl)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2Cl)CC1
InChIInChI=1S/4C24H27N7O2.4C23H27ClN6O2.2C23H27FN6O2.2C19H28N6O2/c2*1-26-15-24(31-14-20(21(25)32)22(30-31)29-23(33)17-5-6-17)11-9-19(10-12-24)28-13-16-3-7-18(27-2)8-4-16;2*1-26-15-24(31-14-20(21(25)32)22(30-31)29-23(33)17-6-7-17)10-8-18(9-11-24)28-13-16-4-3-5-19(12-16)27-2;2*1-26-14-23(10-8-18(9-11-23)27-12-15-2-6-17(24)7-3-15)30-13-19(20(25)31)21(29-30)28-22(32)16-4-5-16;2*1-26-14-23(10-8-17(9-11-23)27-12-16-4-2-3-5-19(16)24)30-13-18(20(25)31)21(29-30)28-22(32)15-6-7-15;2*1-26-14-23(10-8-18(9-11-23)27-12-15-2-6-17(24)7-3-15)30-13-19(20(25)31)21(29-30)28-22(32)16-4-5-16;2*1-3-10-22-14-6-8-19(9-7-14,12-21-2)25-11-15(16(20)26)17(24-25)23-18(27)13-4-5-13/h2*3-4,7-8,14,17,19,28H,5-6,9-13,15H2,(H2,25,32)(H,29,30,33);2*3-5,12,14,17-18,28H,6-11,13,15H2,(H2,25,32)(H,29,30,33);2*2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32);2*2-5,13,15,17,27H,6-12,14H2,(H2,25,31)(H,28,29,32);2*2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32);2*11,13-14,22H,3-10,12H2,1H3,(H2,20,26)(H,23,24,27)
InChIKeyMZUTYBRXDRLIME-UHFFFAOYSA-N
XLogP35.64
TPSA1294.24 Ų
H-Bond Donors36
H-Bond Acceptors60
Rotatable Bonds96
Heavy Atoms378
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005223.92
LogP ≤ 535.64
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1060

Analyze bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) with MolForge

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Related Compounds

3-(cyclopropanecarbonylamino)-1-[4-(ethylamino)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide
CID 159202372
1-[1-[(3-cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 160575655
1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123533417
3-[(2-fluoro-4-pyridinyl)amino]-1-[4-[(2-hydroxyphenyl)methylamino]-1-methylcyclohexyl]pyrazole-4-carboxamide
CID 89473482
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride
CID 157131382
3-(cyclopropanecarbonylamino)-1-[1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 160964701
1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 145394791
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999
1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 166883184
N-[5-[(2-chlorophenyl)methylamino]-2-pyridinyl]cyclopropanecarboxamide
CID 113027169
N-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]cyclopropanecarboxamide
CID 113041596

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)?
The IUPAC name of bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) (CID 159719175) is bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide).
What is the SMILES notation for bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)?
The canonical SMILES for bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCCC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCCC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc([N+]#[C-])cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc([N+]#[C-])cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc([N+]#[C-])c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc([N+]#[C-])c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2Cl)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2Cl)CC1.
What is the InChIKey of bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)?
The InChIKey is MZUTYBRXDRLIME-UHFFFAOYSA-N. The full InChI is InChI=1S/4C24H27N7O2.4C23H27ClN6O2.2C23H27FN6O2.2C19H28N6O2/c2*1-26-15-24(31-14-20(21(25)32)22(30-31)29-23(33)17-5-6-17)11-9-19(10-12-24)28-13-16-3-7-18(27-2)8-4-16;2*1-26-15-24(31-14-20(21(25)32)22(30-31)29-23(33)17-6-7-17)10-8-18(9-11-24)28-13-16-4-3-5-19(12-16)27-2;2*1-26-14-23(10-8-18(9-11-23)27-12-15-2-6-17(24)7-3-15)30-13-19(20(25)31)21(29-30)28-22(32)16-4-5-16;2*1-26-14-23(10-8-17(9-11-23)27-12-16-4-2-3-5-19(16)24)30-13-18(20(25)31)21(29-30)28-22(32)15-6-7-15;2*1-26-14-23(10-8-18(9-11-23)27-12-15-2-6-17(24)7-3-15)30-13-19(20(25)31)21(29-30)28-22(32)16-4-5-16;2*1-3-10-22-14-6-8-19(9-7-14,12-21-2)25-11-15(16(20)26)17(24-25)23-18(27)13-4-5-13/h2*3-4,7-8,14,17,19,28H,5-6,9-13,15H2,(H2,25,32)(H,29,30,33);2*3-5,12,14,17-18,28H,6-11,13,15H2,(H2,25,32)(H,29,30,33);2*2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32);2*2-5,13,15,17,27H,6-12,14H2,(H2,25,31)(H,28,29,32);2*2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32);2*11,13-14,22H,3-10,12H2,1H3,(H2,20,26)(H,23,24,27).
What are the key properties of bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)?
bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) has a molecular weight of 5223.92 g/mol, XLogP of 35.64, 96 rotatable bonds, 36 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) is sourced from PubChem (CID 159719175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).