1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H21F3N4O3S — CID 174409178

IUPAC1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=CCS(=O)(=O)Cc1cc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)ccc1-c1ccccc1
InChIInChI=1S/C28H21F3N4O3S/c1-2-13-39(37,38)18-21-15-22(11-12-24(21)20-8-4-3-5-9-20)33-27(36)25-16-26(28(29,30)31)34-35(25)23-10-6-7-19(14-23)17-32/h2-12,14-16H,1,13,18H2,(H,33,36)
InChIKeyZQDKPCPCHBJOSG-UHFFFAOYSA-N
MW550.56 g/mol
LogP5.78
Rot. Bonds8

About 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174409178) has the molecular formula C28H21F3N4O3S and a molecular weight of 550.56 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID174409178
Molecular FormulaC28H21F3N4O3S
Molecular Weight550.56 g/mol
Exact Mass550.13
IUPAC Name1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=CCS(=O)(=O)Cc1cc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)ccc1-c1ccccc1
InChIInChI=1S/C28H21F3N4O3S/c1-2-13-39(37,38)18-21-15-22(11-12-24(21)20-8-4-3-5-9-20)33-27(36)25-16-26(28(29,30)31)34-35(25)23-10-6-7-19(14-23)17-32/h2-12,14-16H,1,13,18H2,(H,33,36)
InChIKeyZQDKPCPCHBJOSG-UHFFFAOYSA-N
XLogP5.78
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356240
N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665864
1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536076
1-(3-cyanophenyl)-N-[2-fluoro-5-(1-phenylethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155107461
N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146207196
1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665705
2-(3-cyanophenyl)-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 10570767
1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356168
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356201
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-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665499

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 174409178) is 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is C=CCS(=O)(=O)Cc1cc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)ccc1-c1ccccc1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZQDKPCPCHBJOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3S/c1-2-13-39(37,38)18-21-15-22(11-12-24(21)20-8-4-3-5-9-20)33-27(36)25-16-26(28(29,30)31)34-35(25)23-10-6-7-19(14-23)17-32/h2-12,14-16H,1,13,18H2,(H,33,36).
What are the key properties of 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 550.56 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174409178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).