4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid

C15H14F3N3O3 — CID 51388427

IUPAC4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid
SMILESCc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14F3N3O3/c1-8-7-12(15(16,17)18)20-21(8)9(2)13(22)19-11-5-3-10(4-6-11)14(23)24/h3-7,9H,1-2H3,(H,19,22)(H,23,24)/t9-/m1/s1
InChIKeyFKVPYYHSYHJQOL-SECBINFHSA-N
MW341.29 g/mol
LogP3.11
Rot. Bonds4

About 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid

4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid (PubChem CID 51388427) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid
PubChem CID51388427
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid
SMILESCc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14F3N3O3/c1-8-7-12(15(16,17)18)20-21(8)9(2)13(22)19-11-5-3-10(4-6-11)14(23)24/h3-7,9H,1-2H3,(H,19,22)(H,23,24)/t9-/m1/s1
InChIKeyFKVPYYHSYHJQOL-SECBINFHSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19585185
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
N-(2-methylpropyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534685
N-(4-acetylphenyl)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534958
N-cyclopentyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4772164
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylpropanamide
CID 19534633
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534800
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534867
(2S)-N-(4-methylcyclohexyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 51390590
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534643
2-(3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 47406603
N-[2-(difluoromethoxy)-5-methylphenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534782

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid (CID 51388427) is 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid is Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid?
The InChIKey is FKVPYYHSYHJQOL-SECBINFHSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-8-7-12(15(16,17)18)20-21(8)9(2)13(22)19-11-5-3-10(4-6-11)14(23)24/h3-7,9H,1-2H3,(H,19,22)(H,23,24)/t9-/m1/s1.
What are the key properties of 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid?
4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid has a molecular weight of 341.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 51388427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).