2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C49H40Br2Cl2F6N20O4 — CID 158626705

About 2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 158626705) has the molecular formula C49H40Br2Cl2F6N20O4 and a molecular weight of 1317.70 g/mol. Its IUPAC name is 2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 158626705
• Molecular Formula: C49H40Br2Cl2F6N20O4
• Molecular Weight: 1317.70 g/mol
• Exact Mass: 1314.12
• IUPAC Name: 2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• SMILES: CBr.Cn1nnc(-c2cnn(C3CN(C(=O)N(CC#N)c4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.Cn1nnc(-c2cnn(C3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.N#CCBr
• InChI: InChI=1S/C24H18ClF3N10O2.C22H17ClF3N9O2.C2H2BrN.CH3Br/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;1-33-31-20(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;3-1-2-4;1-2/h2-9,12-13,20H,11,14H2,1H3;2-11,18H,12H2,1H3,(H,28,36);1H2;1H3
• InChIKey: HYRJMYFLVGCOJI-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 269.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.70
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 158626705) is 2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

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

The canonical SMILES for 2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is CBr.Cn1nnc(-c2cnn(C3CN(C(=O)N(CC#N)c4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.Cn1nnc(-c2cnn(C3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.N#CCBr.

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

The InChIKey is HYRJMYFLVGCOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N10O2.C22H17ClF3N9O2.C2H2BrN.CH3Br/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;1-33-31-20(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;3-1-2-4;1-2/h2-9,12-13,20H,11,14H2,1H3;2-11,18H,12H2,1H3,(H,28,36);1H2;1H3.

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

2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 1317.70 g/mol, XLogP of 10.07, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoacetonitrile;bromomethane;5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 158626705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).