2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid

C8H10N4O3 — CID 87072993

IUPAC2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid
SMILESCC(=O)C(/N=N/c1cnn(C)c1)C(=O)O
InChIInChI=1S/C8H10N4O3/c1-5(13)7(8(14)15)11-10-6-3-9-12(2)4-6/h3-4,7H,1-2H3,(H,14,15)/b11-10+
InChIKeyXSOKPDAFBUNWQF-ZHACJKMWSA-N
MW210.19 g/mol
LogP0.55
Rot. Bonds4

About 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid

2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid (PubChem CID 87072993) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid
PubChem CID87072993
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid
SMILESCC(=O)C(/N=N/c1cnn(C)c1)C(=O)O
InChIInChI=1S/C8H10N4O3/c1-5(13)7(8(14)15)11-10-6-3-9-12(2)4-6/h3-4,7H,1-2H3,(H,14,15)/b11-10+
InChIKeyXSOKPDAFBUNWQF-ZHACJKMWSA-N
XLogP0.55
TPSA96.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid
CID 136607409
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid
CID 167636402
(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate
CID 161483987
2-fluoro-2-(1-methylpyrazol-4-yl)oxyacetic acid
CID 116792176
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propanoic acid
CID 28600208
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
2-(1-methylpyrazol-4-yl)pentanoic acid
CID 83042529
2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
CID 79728820
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-[acetyl(ethyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 63702731

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid (CID 87072993) is 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid is CC(=O)C(/N=N/c1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid?
The InChIKey is XSOKPDAFBUNWQF-ZHACJKMWSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-5(13)7(8(14)15)11-10-6-3-9-12(2)4-6/h3-4,7H,1-2H3,(H,14,15)/b11-10+.
What are the key properties of 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid?
2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)diazenyl]-3-oxobutanoic acid is sourced from PubChem (CID 87072993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).