2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid

C15H17N3O3 — CID 119223849

IUPAC2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1cnn(-c2ccccc2C)c1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-3-12(15(20)21)17-14(19)11-8-16-18(9-11)13-7-5-4-6-10(13)2/h4-9,12H,3H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNDNBRSZXKITNKO-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.77
Rot. Bonds5

About 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid

2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid (PubChem CID 119223849) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid
PubChem CID119223849
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1cnn(-c2ccccc2C)c1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-3-12(15(20)21)17-14(19)11-8-16-18(9-11)13-7-5-4-6-10(13)2/h4-9,12H,3H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNDNBRSZXKITNKO-UHFFFAOYSA-N
XLogP1.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid
CID 120615352
(2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid
CID 99781228
2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 119954871
1-(2-methylphenyl)-N-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 95316080
2-cyclopropyl-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 138999558
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-(2-fluorophenyl)pyrazole-4-carboxamide
CID 94828484
N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 114294313
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 111597195
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-(2-chlorophenyl)pyrazole-4-carboxamide
CID 52513898
(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119360980
1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide
CID 146087948

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid (CID 119223849) is 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid is CCC(NC(=O)c1cnn(-c2ccccc2C)c1)C(=O)O.
What is the InChIKey of 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid?
The InChIKey is NDNBRSZXKITNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-12(15(20)21)17-14(19)11-8-16-18(9-11)13-7-5-4-6-10(13)2/h4-9,12H,3H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid?
2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119223849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).