(2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid

C13H15N3O3 — CID 118208721

IUPAC(2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid
SMILESCc1cc(N)cc(-c2cnn(C[C@H](O)C(=O)O)c2)c1
InChIInChI=1S/C13H15N3O3/c1-8-2-9(4-11(14)3-8)10-5-15-16(6-10)7-12(17)13(18)19/h2-6,12,17H,7,14H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyWNWKUPWWYVKENG-LBPRGKRZSA-N
MW261.28 g/mol
LogP0.89
Rot. Bonds4

About (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid

(2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid (PubChem CID 118208721) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid
PubChem CID118208721
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid
SMILESCc1cc(N)cc(-c2cnn(C[C@H](O)C(=O)O)c2)c1
InChIInChI=1S/C13H15N3O3/c1-8-2-9(4-11(14)3-8)10-5-15-16(6-10)7-12(17)13(18)19/h2-6,12,17H,7,14H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyWNWKUPWWYVKENG-LBPRGKRZSA-N
XLogP0.89
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid (CID 118208721) is (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid is Cc1cc(N)cc(-c2cnn(C[C@H](O)C(=O)O)c2)c1.
What is the InChIKey of (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid?
The InChIKey is WNWKUPWWYVKENG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-2-9(4-11(14)3-8)10-5-15-16(6-10)7-12(17)13(18)19/h2-6,12,17H,7,14H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid?
(2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 118208721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).