1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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)

C95H108ClN27O8 — CID 161168866

About 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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)

1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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) (PubChem CID 161168866) has the molecular formula C95H108ClN27O8 and a molecular weight of 1791.54 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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).

Molecular Properties

• Compound Name: 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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)
• PubChem CID: 161168866
• Molecular Formula: C95H108ClN27O8
• Molecular Weight: 1791.54 g/mol
• Exact Mass: 1789.86
• IUPAC Name: 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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)
• SMILES: [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([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
• InChI: InChI=1S/3C24H27N7O2.C23H27ClN6O2/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;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;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/h2*3-4,7-8,14,17,19,28H,5-6,9-13,15H2,(H2,25,32)(H,29,30,33);3-5,12,14,17-18,28H,6-11,13,15H2,(H2,25,32)(H,29,30,33);2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32)
• InChIKey: UQXKZSMPEAUYMU-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 438.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1791.54
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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)?

The IUPAC name of 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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 161168866) is 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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).

What is the SMILES notation for 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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)?

The canonical SMILES for 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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) is [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([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.

What is the InChIKey of 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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)?

The InChIKey is UQXKZSMPEAUYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H27N7O2.C23H27ClN6O2/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;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;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/h2*3-4,7-8,14,17,19,28H,5-6,9-13,15H2,(H2,25,32)(H,29,30,33);3-5,12,14,17-18,28H,6-11,13,15H2,(H2,25,32)(H,29,30,33);2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32).

What are the key properties of 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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)?

1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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) has a molecular weight of 1791.54 g/mol, XLogP of 13.02, 32 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;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) is sourced from PubChem (CID 161168866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).