5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride

C46H31Cl4F6N14O4- — CID 157225851

About 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride

5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride (PubChem CID 157225851) has the molecular formula C46H31Cl4F6N14O4- and a molecular weight of 1099.65 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride
• PubChem CID: 157225851
• Molecular Formula: C46H31Cl4F6N14O4-
• Molecular Weight: 1099.65 g/mol
• Exact Mass: 1097.13
• IUPAC Name: 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride
• SMILES: N#CCN(C(=O)N1CC(n2cc(C#N)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1.N#Cc1cnn(C2CNN=C2c2ccc(Cl)cc2)c1.[C-]#[N+]CN(C(=O)Cl)c1ccc(OC(F)(F)F)cc1.[Cl-]
• InChI: InChI=1S/C23H15ClF3N7O2.C13H10ClN5.C10H6ClF3N2O2.ClH/c24-17-3-1-16(2-4-17)21-20(33-13-15(11-29)12-30-33)14-34(31-21)22(35)32(10-9-28)18-5-7-19(8-6-18)36-23(25,26)27;14-11-3-1-10(2-4-11)13-12(7-16-18-13)19-8-9(5-15)6-17-19;1-15-6-16(9(11)17)7-2-4-8(5-3-7)18-10(12,13)14;/h1-8,12-13,20H,10,14H2;1-4,6,8,12,16H,7H2;2-5H,6H2;1H/p-1
• InChIKey: CHBUYEJXBXSQEP-UHFFFAOYSA-M
• XLogP: 7.31
• TPSA: 210.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.65
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride?

The IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride (CID 157225851) is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride.

What is the SMILES notation for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride?

The canonical SMILES for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride is N#CCN(C(=O)N1CC(n2cc(C#N)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1.N#Cc1cnn(C2CNN=C2c2ccc(Cl)cc2)c1.[C-]#[N+]CN(C(=O)Cl)c1ccc(OC(F)(F)F)cc1.[Cl-].

What is the InChIKey of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride?

The InChIKey is CHBUYEJXBXSQEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15ClF3N7O2.C13H10ClN5.C10H6ClF3N2O2.ClH/c24-17-3-1-16(2-4-17)21-20(33-13-15(11-29)12-30-33)14-34(31-21)22(35)32(10-9-28)18-5-7-19(8-6-18)36-23(25,26)27;14-11-3-1-10(2-4-11)13-12(7-16-18-13)19-8-9(5-15)6-17-19;1-15-6-16(9(11)17)7-2-4-8(5-3-7)18-10(12,13)14;/h1-8,12-13,20H,10,14H2;1-4,6,8,12,16H,7H2;2-5H,6H2;1H/p-1.

What are the key properties of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride?

5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride has a molecular weight of 1099.65 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole-4-carbonitrile;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;chloride is sourced from PubChem (CID 157225851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).