tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine

C77H92Cl3N27O12 — CID 157177654

IUPACtert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(N)cc3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Nc4nc(Cl)ncc4[N+](=O)[O-])cc3)cn2)CC1.Cn1cc(N)cn1.Cn1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C27H32N10O4.C23H26ClN7O4.C19H26N4O2.C4HCl2N3O2.C4H7N3/c1-27(2,3)41-26(38)35-11-9-22(10-12-35)36-16-19(13-30-36)18-5-7-20(8-6-18)31-24-23(37(39)40)15-28-25(33-24)32-21-14-29-34(4)17-21;1-23(2,3)35-22(32)29-10-8-18(9-11-29)30-14-16(12-26-30)15-4-6-17(7-5-15)27-20-19(31(33)34)13-25-21(24)28-20;1-19(2,3)25-18(24)22-10-8-17(9-11-22)23-13-15(12-21-23)14-4-6-16(20)7-5-14;5-3-2(9(10)11)1-7-4(6)8-3;1-7-3-4(5)2-6-7/h5-8,13-17,22H,9-12H2,1-4H3,(H2,28,31,32,33);4-7,12-14,18H,8-11H2,1-3H3,(H,25,27,28);4-7,12-13,17H,8-11,20H2,1-3H3;1H;2-3H,5H2,1H3
InChIKeyAOEXHDZRPIDDFC-UHFFFAOYSA-N
MW1694.12 g/mol
LogP15.66
Rot. Bonds15

About tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine

tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine (PubChem CID 157177654) has the molecular formula C77H92Cl3N27O12 and a molecular weight of 1694.12 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine
PubChem CID157177654
Molecular FormulaC77H92Cl3N27O12
Molecular Weight1694.12 g/mol
Exact Mass1691.65
IUPAC Nametert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(N)cc3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Nc4nc(Cl)ncc4[N+](=O)[O-])cc3)cn2)CC1.Cn1cc(N)cn1.Cn1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C27H32N10O4.C23H26ClN7O4.C19H26N4O2.C4HCl2N3O2.C4H7N3/c1-27(2,3)41-26(38)35-11-9-22(10-12-35)36-16-19(13-30-36)18-5-7-20(8-6-18)31-24-23(37(39)40)15-28-25(33-24)32-21-14-29-34(4)17-21;1-23(2,3)35-22(32)29-10-8-18(9-11-29)30-14-16(12-26-30)15-4-6-17(7-5-15)27-20-19(31(33)34)13-25-21(24)28-20;1-19(2,3)25-18(24)22-10-8-17(9-11-22)23-13-15(12-21-23)14-4-6-16(20)7-5-14;5-3-2(9(10)11)1-7-4(6)8-3;1-7-3-4(5)2-6-7/h5-8,13-17,22H,9-12H2,1-4H3,(H2,28,31,32,33);4-7,12-14,18H,8-11H2,1-3H3,(H,25,27,28);4-7,12-13,17H,8-11,20H2,1-3H3;1H;2-3H,5H2,1H3
InChIKeyAOEXHDZRPIDDFC-UHFFFAOYSA-N
XLogP15.66
TPSA472.61 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.12
LogP ≤ 515.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 118632067
Tert-butyl 4-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine-1-carboxylate;1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperazine;bis(1-[4-(4-tert-butylpyrazol-1-yl)phenyl]piperidine);bis(2-(4-tert-butylpyrazol-1-yl)-5-piperidin-1-ylpyridine);1-[6-(4-tert-butylpyrazol-1-yl)-3-pyridinyl]-4-(1-phenylethyl)piperazine
CID 157329515
tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 157379192
tert-butyl 4-(4-aminophenyl)imidazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)imidazole-1-carboxylate;5-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-N-methyl-2-(3-morpholin-4-ylpropanimidoyl)aniline;N-[4-(1H-imidazol-5-yl)phenyl]-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine;5-(4-nitrophenyl)-1H-imidazole;5-phenyl-1H-imidazole
CID 157440395
tert-butyl 4-[4-[(2-chloro-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate;2-chloro-N-[4-(1H-pyrazol-4-yl)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;2,4-dichloro-5H-pyrrolo[3,2-d]pyrimidine;4-(1H-pyrazol-4-yl)aniline
CID 157565461
tert-butyl (3S)-3-[[[5-amino-4-[(3-iodophenyl)methylamino]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[4-[(3-iodophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;carbanide;2-chloro-N-[(3-iodophenyl)methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;(3-iodophenyl)methanamine;9-[(3-iodophenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;methanol;platinum
CID 157712663
2-chloro-4-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-nitropyrimidine;2-chloro-4-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]pyrimidin-5-amine;2-chloro-9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7H-purin-8-one;deuterio(iodo)methane;2,4-dichloro-5-nitropyrimidine;[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanamine;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;(2-propan-2-ylphenyl)boronic acid;iodide
CID 157750726
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-chloro-3-pyridinyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;(4-chloro-3-pyridinyl)methanamine
CID 157963758
Tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(4-chloro-5-methylpyrimidin-2-yl)methyl]phenyl]pyrazole-1-carboxylate;2,4-dichloro-5-methylpyrimidine
CID 158118613
tert-butyl N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N-(2-pyrrolidin-1-ylethyl)carbamate;tert-butyl 4-[(2-chloroquinazolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-pyrrolidin-1-ylethyl)amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carboxylate;methane;4-N-piperidin-4-yl-2-N-[[1-[3-(2-pyrrolidin-1-ylethylamino)propyl]triazol-4-yl]methyl]quinazoline-2,4-diamine
CID 158439818
Tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine
CID 158556717
tert-butyl N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]carbamate;6-chloro-5-isocyanopyrimidin-4-amine;5-isocyano-4-N-[1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;methane;1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanamine;hydrochloride
CID 158557049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine?
The IUPAC name of tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine (CID 157177654) is tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine.
What is the SMILES notation for tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine?
The canonical SMILES for tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(N)cc3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Nc4nc(Cl)ncc4[N+](=O)[O-])cc3)cn2)CC1.Cn1cc(N)cn1.Cn1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1.O=[N+]([O-])c1cnc(Cl)nc1Cl.
What is the InChIKey of tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine?
The InChIKey is AOEXHDZRPIDDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O4.C23H26ClN7O4.C19H26N4O2.C4HCl2N3O2.C4H7N3/c1-27(2,3)41-26(38)35-11-9-22(10-12-35)36-16-19(13-30-36)18-5-7-20(8-6-18)31-24-23(37(39)40)15-28-25(33-24)32-21-14-29-34(4)17-21;1-23(2,3)35-22(32)29-10-8-18(9-11-29)30-14-16(12-26-30)15-4-6-17(7-5-15)27-20-19(31(33)34)13-25-21(24)28-20;1-19(2,3)25-18(24)22-10-8-17(9-11-22)23-13-15(12-21-23)14-4-6-16(20)7-5-14;5-3-2(9(10)11)1-7-4(6)8-3;1-7-3-4(5)2-6-7/h5-8,13-17,22H,9-12H2,1-4H3,(H2,28,31,32,33);4-7,12-14,18H,8-11H2,1-3H3,(H,25,27,28);4-7,12-13,17H,8-11,20H2,1-3H3;1H;2-3H,5H2,1H3.
What are the key properties of tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine?
tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine has a molecular weight of 1694.12 g/mol, XLogP of 15.66, 15 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-aminophenyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-methylpyrazol-4-amine is sourced from PubChem (CID 157177654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).