4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C27H24ClF3N10O2 — CID 10290061

About 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 10290061) has the molecular formula C27H24ClF3N10O2 and a molecular weight of 613.00 g/mol. Its IUPAC name is 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 10290061
• Molecular Formula: C27H24ClF3N10O2
• Molecular Weight: 613.00 g/mol
• Exact Mass: 612.17
• IUPAC Name: 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• SMILES: CC(C)(C)n1nnc(-c2cnn(C3CN(C(=O)N(CC#N)c4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1
• InChI: InChI=1S/C27H24ClF3N10O2/c1-26(2,3)41-36-24(34-37-41)18-14-33-39(15-18)22-16-40(35-23(22)17-4-6-19(28)7-5-17)25(42)38(13-12-32)20-8-10-21(11-9-20)43-27(29,30)31/h4-11,14-15,22H,13,16H2,1-3H3
• InChIKey: FWWLWSQLADEBST-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 130.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.00
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 10290061) is 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is CC(C)(C)n1nnc(-c2cnn(C3CN(C(=O)N(CC#N)c4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.

What is the InChIKey of 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is FWWLWSQLADEBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N10O2/c1-26(2,3)41-36-24(34-37-41)18-14-33-39(15-18)22-16-40(35-23(22)17-4-6-19(28)7-5-17)25(42)38(13-12-32)20-8-10-21(11-9-20)43-27(29,30)31/h4-11,14-15,22H,13,16H2,1-3H3.

What are the key properties of 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 613.00 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 10290061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).