4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid

C11H15N3O3 — CID 141402899

IUPAC4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid
SMILESC=C(CCNC(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-6(11(16)17)4-5-12-10(15)9-7(2)13-14-8(9)3/h1,4-5H2,2-3H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyGXNSJPUTGHCXMU-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.79
Rot. Bonds5

About 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid

4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid (PubChem CID 141402899) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid
PubChem CID141402899
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid
SMILESC=C(CCNC(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-6(11(16)17)4-5-12-10(15)9-7(2)13-14-8(9)3/h1,4-5H2,2-3H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyGXNSJPUTGHCXMU-UHFFFAOYSA-N
XLogP0.79
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid (CID 141402899) is 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid is C=C(CCNC(=O)c1c(C)n[nH]c1C)C(=O)O.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid?
The InChIKey is GXNSJPUTGHCXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-6(11(16)17)4-5-12-10(15)9-7(2)13-14-8(9)3/h1,4-5H2,2-3H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid?
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methylidenebutanoic acid is sourced from PubChem (CID 141402899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).