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

C115H135Cl2F3N30O10 — CID 161013502

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

bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide) (PubChem CID 161013502) has the molecular formula C115H135Cl2F3N30O10 and a molecular weight of 2225.44 g/mol. Its IUPAC name is bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide).

Molecular Properties

• Compound Name: bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide)
• PubChem CID: 161013502
• Molecular Formula: C115H135Cl2F3N30O10
• Molecular Weight: 2225.44 g/mol
• Exact Mass: 2223.03
• IUPAC Name: bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide)
• SMILES: [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(NCc2cccc(F)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
• InChI: InChI=1S/2C23H27ClN6O2.3C23H27FN6O2/c2*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;1-26-14-23(9-7-18(8-10-23)27-12-15-3-2-4-17(24)11-15)30-13-19(20(25)31)21(29-30)28-22(32)16-5-6-16/h2*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);2-4,11,13,16,18,27H,5-10,12,14H2,(H2,25,31)(H,28,29,32)
• InChIKey: TXKPLECEBIMPDS-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 532.00 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2225.44
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide)?

The IUPAC name of bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide) (CID 161013502) is bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide).

What is the SMILES notation for bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide)?

The canonical SMILES for bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide) is [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(NCc2cccc(F)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);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide)?

The InChIKey is TXKPLECEBIMPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27ClN6O2.3C23H27FN6O2/c2*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;1-26-14-23(9-7-18(8-10-23)27-12-15-3-2-4-17(24)11-15)30-13-19(20(25)31)21(29-30)28-22(32)16-5-6-16/h2*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);2-4,11,13,16,18,27H,5-10,12,14H2,(H2,25,31)(H,28,29,32).

What are the key properties of bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide)?

bis(1-[4-[(2-chlorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide) has a molecular weight of 2225.44 g/mol, XLogP of 15.11, 40 rotatable bonds, 15 hydrogen bond donors, and 25 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);3-(cyclopropanecarbonylamino)-1-[4-[(3-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[(4-fluorophenyl)methylamino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide) is sourced from PubChem (CID 161013502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).