4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid

C9H13N3O3 — CID 2811959

IUPAC4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid
SMILESCc1cc(NC(=O)CCC(=O)O)n(C)n1
InChIInChI=1S/C9H13N3O3/c1-6-5-7(12(2)11-6)10-8(13)3-4-9(14)15/h5H,3-4H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyNMMPWJDFYACZSQ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.53
Rot. Bonds4

About 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid

4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid (PubChem CID 2811959) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid
PubChem CID2811959
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid
SMILESCc1cc(NC(=O)CCC(=O)O)n(C)n1
InChIInChI=1S/C9H13N3O3/c1-6-5-7(12(2)11-6)10-8(13)3-4-9(14)15/h5H,3-4H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyNMMPWJDFYACZSQ-UHFFFAOYSA-N
XLogP0.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid (CID 2811959) is 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid is Cc1cc(NC(=O)CCC(=O)O)n(C)n1.
What is the InChIKey of 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is NMMPWJDFYACZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6-5-7(12(2)11-6)10-8(13)3-4-9(14)15/h5H,3-4H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid?
4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 2811959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).