(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid

C14H15N3O4 — CID 104964742

IUPAC(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc(-c2ccccc2)n[nH]1)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-8(18)12(14(20)21)15-13(19)11-7-10(16-17-11)9-5-3-2-4-6-9/h2-8,12,18H,1H3,(H,15,19)(H,16,17)(H,20,21)/t8-,12+/m1/s1
InChIKeyKAOFPRCNTHFOBK-PELKAZGASA-N
MW289.29 g/mol
LogP0.64
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid

(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid (PubChem CID 104964742) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid
PubChem CID104964742
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc(-c2ccccc2)n[nH]1)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-8(18)12(14(20)21)15-13(19)11-7-10(16-17-11)9-5-3-2-4-6-9/h2-8,12,18H,1H3,(H,15,19)(H,16,17)(H,20,21)/t8-,12+/m1/s1
InChIKeyKAOFPRCNTHFOBK-PELKAZGASA-N
XLogP0.64
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 119194391
3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 119170236
(2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119369536
N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43418024
N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 110205416
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 45355171
3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid
CID 43208803
bis(3-phenyl-1H-pyrazol-5-yl)methanone
CID 174669259
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
2-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119211443
N-propan-2-yl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53014349

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid (CID 104964742) is (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)c1cc(-c2ccccc2)n[nH]1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid?
The InChIKey is KAOFPRCNTHFOBK-PELKAZGASA-N. The full InChI is InChI=1S/C14H15N3O4/c1-8(18)12(14(20)21)15-13(19)11-7-10(16-17-11)9-5-3-2-4-6-9/h2-8,12,18H,1H3,(H,15,19)(H,16,17)(H,20,21)/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104964742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).