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

C120H147N31O10 — CID 157364881

IUPAC3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)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(-c3ccccc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(-c3ccccc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc([N+]#[C-])c2)CC1
InChIInChI=1S/2C29H32N6O2.C24H27N7O2.2C19H28N6O2/c2*1-31-19-29(35-18-25(26(30)36)27(34-35)33-28(37)23-11-12-23)15-13-24(14-16-29)32-17-20-7-9-22(10-8-20)21-5-3-2-4-6-21;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*1-3-10-22-14-6-8-19(9-7-14,12-21-2)25-11-15(16(20)26)17(24-25)23-18(27)13-4-5-13/h2*2-10,18,23-24,32H,11-17,19H2,(H2,30,36)(H,33,34,37);3-5,12,14,17-18,28H,6-11,13,15H2,(H2,25,32)(H,29,30,33);2*11,13-14,22H,3-10,12H2,1H3,(H2,20,26)(H,23,24,27)
InChIKeyBJBIADCAFRFCRM-UHFFFAOYSA-N
MW2183.70 g/mol
LogP15.69
Rot. Bonds42

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

3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) (PubChem CID 157364881) has the molecular formula C120H147N31O10 and a molecular weight of 2183.70 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide).

Molecular Properties

Compound Name3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)
PubChem CID157364881
Molecular FormulaC120H147N31O10
Molecular Weight2183.70 g/mol
Exact Mass2182.19
IUPAC Name3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)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(-c3ccccc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(-c3ccccc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc([N+]#[C-])c2)CC1
InChIInChI=1S/2C29H32N6O2.C24H27N7O2.2C19H28N6O2/c2*1-31-19-29(35-18-25(26(30)36)27(34-35)33-28(37)23-11-12-23)15-13-24(14-16-29)32-17-20-7-9-22(10-8-20)21-5-3-2-4-6-21;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*1-3-10-22-14-6-8-19(9-7-14,12-21-2)25-11-15(16(20)26)17(24-25)23-18(27)13-4-5-13/h2*2-10,18,23-24,32H,11-17,19H2,(H2,30,36)(H,33,34,37);3-5,12,14,17-18,28H,6-11,13,15H2,(H2,25,32)(H,29,30,33);2*11,13-14,22H,3-10,12H2,1H3,(H2,20,26)(H,23,24,27)
InChIKeyBJBIADCAFRFCRM-UHFFFAOYSA-N
XLogP15.69
TPSA536.36 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002183.70
LogP ≤ 515.69
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)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

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-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 159340271
1-[4-(Benzhydrylamino)-1-(cyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-[benzyl(2-phenylethyl)amino]-1-(cyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[(2-phenylphenyl)methylamino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[[3-(2,2,2-trifluoroethyl)phenyl]methylamino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 159410035
Bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
CID 160007465
1-[1-(Cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
CID 160838483
1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1-ethylpyrazol-3-yl)-2-fluorophenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[1-(cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]pyrazol-3-yl]carbamate
CID 157293724
Bis(1-[4-(benzylamino)-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(2-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide)
CID 157528363
Bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);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)
CID 157715266
1-[1-[(3-Anilinophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-(3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide)
CID 157744960
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)
CID 157981370
tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 158059391
Bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)
CID 158341082
Bis(1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide)
CID 158630880

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)?
The IUPAC name of 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) (CID 157364881) is 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide).
What is the SMILES notation for 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)?
The canonical SMILES for 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)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(-c3ccccc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(-c3ccccc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2cccc([N+]#[C-])c2)CC1.
What is the InChIKey of 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)?
The InChIKey is BJBIADCAFRFCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32N6O2.C24H27N7O2.2C19H28N6O2/c2*1-31-19-29(35-18-25(26(30)36)27(34-35)33-28(37)23-11-12-23)15-13-24(14-16-29)32-17-20-7-9-22(10-8-20)21-5-3-2-4-6-21;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*1-3-10-22-14-6-8-19(9-7-14,12-21-2)25-11-15(16(20)26)17(24-25)23-18(27)13-4-5-13/h2*2-10,18,23-24,32H,11-17,19H2,(H2,30,36)(H,33,34,37);3-5,12,14,17-18,28H,6-11,13,15H2,(H2,25,32)(H,29,30,33);2*11,13-14,22H,3-10,12H2,1H3,(H2,20,26)(H,23,24,27).
What are the key properties of 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide)?
3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) has a molecular weight of 2183.70 g/mol, XLogP of 15.69, 42 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(3-isocyanophenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(propylamino)cyclohexyl]pyrazole-4-carboxamide) is sourced from PubChem (CID 157364881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).