3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid

C16H19N3O3 — CID 119170236

IUPAC3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
SMILESCc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)[nH]n2)cc1
InChIInChI=1S/C16H19N3O3/c1-9(2)14(16(21)22)17-15(20)13-8-12(18-19-13)11-6-4-10(3)5-7-11/h4-9,14H,1-3H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeySUMGPFQZDHGOHS-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.22
Rot. Bonds5

About 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid

3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid (PubChem CID 119170236) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
PubChem CID119170236
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
SMILESCc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)[nH]n2)cc1
InChIInChI=1S/C16H19N3O3/c1-9(2)14(16(21)22)17-15(20)13-8-12(18-19-13)11-6-4-10(3)5-7-11/h4-9,14H,1-3H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeySUMGPFQZDHGOHS-UHFFFAOYSA-N
XLogP2.22
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119369536
(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 104964742
(2S,3S)-3-methyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 119194391
N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513124
(2R)-3-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 79011182
N-propan-2-yl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53014349
3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119170464
3-(4-methylphenyl)-N-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 19510252
2-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119211443
3-(4-chlorophenyl)-N-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 45030405
N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43418024
2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid
CID 119198521

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid (CID 119170236) is 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid is Cc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)[nH]n2)cc1.
What is the InChIKey of 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid?
The InChIKey is SUMGPFQZDHGOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9(2)14(16(21)22)17-15(20)13-8-12(18-19-13)11-6-4-10(3)5-7-11/h4-9,14H,1-3H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid?
3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119170236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).