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)

C69H81Cl3N18O6 — CID 157276513

About 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)

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) (PubChem CID 157276513) has the molecular formula C69H81Cl3N18O6 and a molecular weight of 1364.89 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 157276513
• Molecular Formula: C69H81Cl3N18O6
• Molecular Weight: 1364.89 g/mol
• Exact Mass: 1362.57
• IUPAC Name: 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)
• 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(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2Cl)CC1
• InChI: InChI=1S/3C23H27ClN6O2/c2*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;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/h2*2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32);2-5,13,15,17,27H,6-12,14H2,(H2,25,31)(H,28,29,32)
• InChIKey: AZEBNCCCAWRQBM-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 319.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1364.89
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) (CID 157276513) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) 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(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccccc2Cl)CC1.

What is the InChIKey of 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)?

The InChIKey is AZEBNCCCAWRQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H27ClN6O2/c2*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;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/h2*2-3,6-7,13,16,18,27H,4-5,8-12,14H2,(H2,25,31)(H,28,29,32);2-5,13,15,17,27H,6-12,14H2,(H2,25,31)(H,28,29,32).

What are the key properties of 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)?

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) has a molecular weight of 1364.89 g/mol, XLogP of 9.99, 24 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 157276513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).