5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane

C26H23ClF3IN10O2 — CID 142275288

IUPAC5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane
SMILESCC.N#CCN(C(=O)N1CC(n2cc(-c3nnn(CI)n3)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H17ClF3IN10O2.C2H6/c25-17-3-1-15(2-4-17)21-20(37-12-16(11-31-37)22-32-35-39(14-29)34-22)13-38(33-21)23(40)36(10-9-30)18-5-7-19(8-6-18)41-24(26,27)28;1-2/h1-8,11-12,20H,10,13-14H2;1-2H3
InChIKeyBGELCJMVUSAFAU-UHFFFAOYSA-N
MW726.89 g/mol
LogP5.92
Rot. Bonds7

About 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane

5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane (PubChem CID 142275288) has the molecular formula C26H23ClF3IN10O2 and a molecular weight of 726.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane
PubChem CID142275288
Molecular FormulaC26H23ClF3IN10O2
Molecular Weight726.89 g/mol
Exact Mass726.07
IUPAC Name5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane
SMILESCC.N#CCN(C(=O)N1CC(n2cc(-c3nnn(CI)n3)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H17ClF3IN10O2.C2H6/c25-17-3-1-15(2-4-17)21-20(37-12-16(11-31-37)22-32-35-39(14-29)34-22)13-38(33-21)23(40)36(10-9-30)18-5-7-19(8-6-18)41-24(26,27)28;1-2/h1-8,11-12,20H,10,13-14H2;1-2H3
InChIKeyBGELCJMVUSAFAU-UHFFFAOYSA-N
XLogP5.92
TPSA130.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.89
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-6-[3-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 11606605
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 11634798
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 12056762
5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 12056763
3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide
CID 15764777
5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 57734053
ethyl N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 57734055
methyl N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 57734056
5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 58639721
3-[4-(4-Chlorophenoxy)phenyl]-1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 59485579
5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 59679643
5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 59679644

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane?
The IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane (CID 142275288) is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane?
The canonical SMILES for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane is CC.N#CCN(C(=O)N1CC(n2cc(-c3nnn(CI)n3)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane?
The InChIKey is BGELCJMVUSAFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3IN10O2.C2H6/c25-17-3-1-15(2-4-17)21-20(37-12-16(11-31-37)22-32-35-39(14-29)34-22)13-38(33-21)23(40)36(10-9-30)18-5-7-19(8-6-18)41-24(26,27)28;1-2/h1-8,11-12,20H,10,13-14H2;1-2H3.
What are the key properties of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane?
5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane has a molecular weight of 726.89 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;ethane is sourced from PubChem (CID 142275288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).