(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid

C17H18F3N3O3 — CID 119360865

IUPAC(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1)C(=O)O
InChIInChI=1S/C17H18F3N3O3/c1-10(2)8-14(16(25)26)21-15(24)13-6-7-23(22-13)12-5-3-4-11(9-12)17(18,19)20/h3-7,9-10,14H,8H2,1-2H3,(H,21,24)(H,25,26)/t14-/m0/s1
InChIKeyDNOSBBYRUANIQE-AWEZNQCLSA-N
MW369.34 g/mol
LogP3.12
Rot. Bonds6

About (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid

(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid (PubChem CID 119360865) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
PubChem CID119360865
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1)C(=O)O
InChIInChI=1S/C17H18F3N3O3/c1-10(2)8-14(16(25)26)21-15(24)13-6-7-23(22-13)12-5-3-4-11(9-12)17(18,19)20/h3-7,9-10,14H,8H2,1-2H3,(H,21,24)(H,25,26)/t14-/m0/s1
InChIKeyDNOSBBYRUANIQE-AWEZNQCLSA-N
XLogP3.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119211933
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 119504405
(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119361697
(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid
CID 86779845
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 119504404
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
(E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid
CID 120692776
(2S)-4-methyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 119361740
(2R)-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 107562752
N-(1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 56793948
4-methoxy-2-[(1-phenylpyrazole-3-carbonyl)amino]butanoic acid
CID 120702722

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid (CID 119360865) is (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is DNOSBBYRUANIQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-10(2)8-14(16(25)26)21-15(24)13-6-7-23(22-13)12-5-3-4-11(9-12)17(18,19)20/h3-7,9-10,14H,8H2,1-2H3,(H,21,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 369.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119360865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).