5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene

C44H34Cl2F6N18O4 — CID 158135529

About 5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene

5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene (PubChem CID 158135529) has the molecular formula C44H34Cl2F6N18O4 and a molecular weight of 1063.77 g/mol. Its IUPAC name is 5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene
• PubChem CID: 158135529
• Molecular Formula: C44H34Cl2F6N18O4
• Molecular Weight: 1063.77 g/mol
• Exact Mass: 1062.23
• IUPAC Name: 5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene
• SMILES: Cn1nnc(-c2cnn(C3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.Cn1nnc(-c2cnn(C3CNN=C3c3ccc(Cl)cc3)c2)n1.O=C=Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C22H17ClF3N9O2.C14H13ClN8.C8H4F3NO2/c1-33-31-20(29-32-33)14-10-27-34(11-14)18-12-35(30-19(18)13-2-4-15(23)5-3-13)21(36)28-16-6-8-17(9-7-16)37-22(24,25)26;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;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h2-11,18H,12H2,1H3,(H,28,36);2-6,8,12,16H,7H2,1H3;1-4H
• InChIKey: FTHKPGPYQHNFLH-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 239.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.77
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene?

The IUPAC name of 5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene (CID 158135529) is 5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene.

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

The canonical SMILES for 5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene is Cn1nnc(-c2cnn(C3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.Cn1nnc(-c2cnn(C3CNN=C3c3ccc(Cl)cc3)c2)n1.O=C=Nc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is FTHKPGPYQHNFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N9O2.C14H13ClN8.C8H4F3NO2/c1-33-31-20(29-32-33)14-10-27-34(11-14)18-12-35(30-19(18)13-2-4-15(23)5-3-13)21(36)28-16-6-8-17(9-7-16)37-22(24,25)26;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;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h2-11,18H,12H2,1H3,(H,28,36);2-6,8,12,16H,7H2,1H3;1-4H.

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

5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene has a molecular weight of 1063.77 g/mol, XLogP of 7.95, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazol-4-yl]-2-methyltetrazole;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;1-isocyanato-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 158135529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).