N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H19ClF4N4O — CID 118356087

IUPACN-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(Cl)CCC3CC3)ccc2F)c1
InChIInChI=1S/C24H19ClF4N4O/c25-18(8-6-14-4-5-14)16-7-9-19(26)20(11-16)31-23(34)21-12-22(24(27,28)29)32-33(21)17-3-1-2-15(10-17)13-30/h1-3,7,9-12,14,18H,4-6,8H2,(H,31,34)
InChIKeyOZERCHXRLILNPR-UHFFFAOYSA-N
MW490.89 g/mol
LogP6.62
Rot. Bonds7

About N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356087) has the molecular formula C24H19ClF4N4O and a molecular weight of 490.89 g/mol. Its IUPAC name is N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118356087
Molecular FormulaC24H19ClF4N4O
Molecular Weight490.89 g/mol
Exact Mass490.12
IUPAC NameN-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(Cl)CCC3CC3)ccc2F)c1
InChIInChI=1S/C24H19ClF4N4O/c25-18(8-6-14-4-5-14)16-7-9-19(26)20(11-16)31-23(34)21-12-22(24(27,28)29)32-33(21)17-3-1-2-15(10-17)13-30/h1-3,7,9-12,14,18H,4-6,8H2,(H,31,34)
InChIKeyOZERCHXRLILNPR-UHFFFAOYSA-N
XLogP6.62
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.89
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356168
1-(3-cyanophenyl)-N-[2-fluoro-5-(1-phenylethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155107461
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175579698
tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 155092151
1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175773771
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665497
1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162618252
1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665470
1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665857
1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665705
1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163812501

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356087) is N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(Cl)CCC3CC3)ccc2F)c1.
What is the InChIKey of N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OZERCHXRLILNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N4O/c25-18(8-6-14-4-5-14)16-7-9-19(26)20(11-16)31-23(34)21-12-22(24(27,28)29)32-33(21)17-3-1-2-15(10-17)13-30/h1-3,7,9-12,14,18H,4-6,8H2,(H,31,34).
What are the key properties of N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 490.89 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).