(2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid

C15H17N3O3 — CID 104983134

IUPAC(2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid
SMILESCc1[nH]ncc1C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-10-12(9-16-18-10)14(19)17-13(15(20)21)8-7-11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyAQFOFVVBEVREOT-ZDUSSCGKSA-N
MW287.32 g/mol
LogP1.53
Rot. Bonds6

About (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid

(2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 104983134) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID104983134
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid
SMILESCc1[nH]ncc1C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-10-12(9-16-18-10)14(19)17-13(15(20)21)8-7-11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyAQFOFVVBEVREOT-ZDUSSCGKSA-N
XLogP1.53
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid (CID 104983134) is (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid is Cc1[nH]ncc1C(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is AQFOFVVBEVREOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-12(9-16-18-10)14(19)17-13(15(20)21)8-7-11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid?
(2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 104983134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).