N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide

C21H16F5N4O+ — CID 170211682

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)[N+]1=NC(F)C(c2ccc(F)cc2)=C1
InChIInChI=1S/C21H15F5N4O/c1-20(2,30-11-16(18(23)29-30)12-3-6-14(22)7-4-12)19(31)28-15-8-5-13(10-27)17(9-15)21(24,25)26/h3-9,11,18H,1-2H3/p+1
InChIKeyXKVOROTWZWLERQ-UHFFFAOYSA-O
MW435.38 g/mol
LogP5.25
Rot. Bonds4

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide (PubChem CID 170211682) has the molecular formula C21H16F5N4O+ and a molecular weight of 435.38 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide
PubChem CID170211682
Molecular FormulaC21H16F5N4O+
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)[N+]1=NC(F)C(c2ccc(F)cc2)=C1
InChIInChI=1S/C21H15F5N4O/c1-20(2,30-11-16(18(23)29-30)12-3-6-14(22)7-4-12)19(31)28-15-8-5-13(10-27)17(9-15)21(24,25)26/h3-9,11,18H,1-2H3/p+1
InChIKeyXKVOROTWZWLERQ-UHFFFAOYSA-O
XLogP5.25
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3,4-difluoropyrazol-1-yl)-2-methylpropanamide
CID 146513802
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide
CID 137358879
(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide
CID 156842002
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 139824599
[(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate
CID 143992152
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate
CID 155928663
2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 146513801
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide (CID 170211682) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)[N+]1=NC(F)C(c2ccc(F)cc2)=C1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide?
The InChIKey is XKVOROTWZWLERQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15F5N4O/c1-20(2,30-11-16(18(23)29-30)12-3-6-14(22)7-4-12)19(31)28-15-8-5-13(10-27)17(9-15)21(24,25)26/h3-9,11,18H,1-2H3/p+1.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide has a molecular weight of 435.38 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)-3H-pyrazol-1-ium-1-yl]-2-methylpropanamide is sourced from PubChem (CID 170211682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).