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

C57H44Cl3F9N22O5 — CID 158231897

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

5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride (PubChem CID 158231897) has the molecular formula C57H44Cl3F9N22O5 and a molecular weight of 1394.47 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
• PubChem CID: 158231897
• Molecular Formula: C57H44Cl3F9N22O5
• Molecular Weight: 1394.47 g/mol
• Exact Mass: 1392.28
• IUPAC Name: 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
• SMILES: Cn1nnc(-c2cnn(C3CN(C(=O)N(CC#N)c4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.Cn1nnc(-c2cnn(C3CNN=C3c3ccc(Cl)cc3)c2)n1.[C-]#[N+]CN(C(=O)Cl)c1ccc(OC(F)(F)F)cc1.[C-]#[N+]CNc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C24H18ClF3N10O2.C14H13ClN8.C10H6ClF3N2O2.C9H7F3N2O/c1-35-33-22(31-34-35)16-12-30-37(13-16)20-14-38(32-21(20)15-2-4-17(25)5-3-15)23(39)36(11-10-29)18-6-8-19(9-7-18)40-24(26,27)28;1-22-20-14(19-21-22)10-6-17-23(8-10)12-7-16-18-13(12)9-2-4-11(15)5-3-9;1-15-6-16(9(11)17)7-2-4-8(5-3-7)18-10(12,13)14;1-13-6-14-7-2-4-8(5-3-7)15-9(10,11)12/h2-9,12-13,20H,11,14H2,1H3;2-6,8,12,16H,7H2,1H3;2-5H,6H2;2-5,14H,6H2
• InChIKey: GEMADRLQFWTOHI-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 275.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.47
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride?

The IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride (CID 158231897) is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride.

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

The canonical SMILES for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride is Cn1nnc(-c2cnn(C3CN(C(=O)N(CC#N)c4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.Cn1nnc(-c2cnn(C3CNN=C3c3ccc(Cl)cc3)c2)n1.[C-]#[N+]CN(C(=O)Cl)c1ccc(OC(F)(F)F)cc1.[C-]#[N+]CNc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is GEMADRLQFWTOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N10O2.C14H13ClN8.C10H6ClF3N2O2.C9H7F3N2O/c1-35-33-22(31-34-35)16-12-30-37(13-16)20-14-38(32-21(20)15-2-4-17(25)5-3-15)23(39)36(11-10-29)18-6-8-19(9-7-18)40-24(26,27)28;1-22-20-14(19-21-22)10-6-17-23(8-10)12-7-16-18-13(12)9-2-4-11(15)5-3-9;1-15-6-16(9(11)17)7-2-4-8(5-3-7)18-10(12,13)14;1-13-6-14-7-2-4-8(5-3-7)15-9(10,11)12/h2-9,12-13,20H,11,14H2,1H3;2-6,8,12,16H,7H2,1H3;2-5H,6H2;2-5,14H,6H2.

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

5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride has a molecular weight of 1394.47 g/mol, XLogP of 11.81, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;N-(isocyanomethyl)-4-(trifluoromethoxy)aniline;N-(isocyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride is sourced from PubChem (CID 158231897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).