1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H25F3N4O — CID 118356240

IUPAC1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c1
InChIInChI=1S/C29H25F3N4O/c1-2-3-15-25(21-10-5-4-6-11-21)22-12-8-13-23(17-22)34-28(37)26-18-27(29(30,31)32)35-36(26)24-14-7-9-20(16-24)19-33/h4-14,16-18,25H,2-3,15H2,1H3,(H,34,37)
InChIKeyZHUWQHTVOVBPNJ-UHFFFAOYSA-N
MW502.54 g/mol
LogP7.34
Rot. Bonds8

About 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356240) has the molecular formula C29H25F3N4O and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118356240
Molecular FormulaC29H25F3N4O
Molecular Weight502.54 g/mol
Exact Mass502.20
IUPAC Name1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c1
InChIInChI=1S/C29H25F3N4O/c1-2-3-15-25(21-10-5-4-6-11-21)22-12-8-13-23(17-22)34-28(37)26-18-27(29(30,31)32)35-36(26)24-14-7-9-20(16-24)19-33/h4-14,16-18,25H,2-3,15H2,1H3,(H,34,37)
InChIKeyZHUWQHTVOVBPNJ-UHFFFAOYSA-N
XLogP7.34
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-N-[2-fluoro-5-(1-phenylethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155107461
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146207196
1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536076
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356201
1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356168
N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665864
1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 138722269
1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665710
N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146207262
N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356087
1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 174409178

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356240) is 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCCC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZHUWQHTVOVBPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O/c1-2-3-15-25(21-10-5-4-6-11-21)22-12-8-13-23(17-22)34-28(37)26-18-27(29(30,31)32)35-36(26)24-14-7-9-20(16-24)19-33/h4-14,16-18,25H,2-3,15H2,1H3,(H,34,37).
What are the key properties of 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).