5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide

C27H22ClF3N4O2 — CID 19852872

IUPAC5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
SMILESN#CCCCC1(c2ccccc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClF3N4O2/c28-21-10-8-19(9-11-21)24-26(16-4-5-17-32,20-6-2-1-3-7-20)18-35(34-24)25(36)33-22-12-14-23(15-13-22)37-27(29,30)31/h1-3,6-15H,4-5,16,18H2,(H,33,36)
InChIKeyQNOJSLZJTSYFPR-UHFFFAOYSA-N
MW526.95 g/mol
LogP7.12
Rot. Bonds7

About 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide

5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (PubChem CID 19852872) has the molecular formula C27H22ClF3N4O2 and a molecular weight of 526.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
PubChem CID19852872
Molecular FormulaC27H22ClF3N4O2
Molecular Weight526.95 g/mol
Exact Mass526.14
IUPAC Name5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
SMILESN#CCCCC1(c2ccccc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClF3N4O2/c28-21-10-8-19(9-11-21)24-26(16-4-5-17-32,20-6-2-1-3-7-20)18-35(34-24)25(36)33-22-12-14-23(15-13-22)37-27(29,30)31/h1-3,6-15H,4-5,16,18H2,(H,33,36)
InChIKeyQNOJSLZJTSYFPR-UHFFFAOYSA-N
XLogP7.12
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852747
N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide
CID 139656567
5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852198
4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 88626951
ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
CID 19852238
5-(4-chlorophenyl)-4-methyl-N-(4-nitrophenyl)-4-phenyl-3H-pyrazole-2-carboxamide
CID 19852526
methyl 2-[(4-chlorophenyl)carbamoyl]-4-methyl-5-phenyl-3H-pyrazole-4-carboxylate
CID 19852461
4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852791
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
4-benzyl-N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852790
ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 19852365
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 139656873

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (CID 19852872) is 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is N#CCCCC1(c2ccccc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The InChIKey is QNOJSLZJTSYFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O2/c28-21-10-8-19(9-11-21)24-26(16-4-5-17-32,20-6-2-1-3-7-20)18-35(34-24)25(36)33-22-12-14-23(15-13-22)37-27(29,30)31/h1-3,6-15H,4-5,16,18H2,(H,33,36).
What are the key properties of 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide has a molecular weight of 526.95 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).