5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid

C12H18N4O5 — CID 2809473

IUPAC5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H18N4O5/c1-12(2,5-9(18)19)4-8(17)14-15-10-7(11(20)21)6-13-16(10)3/h6,15H,4-5H2,1-3H3,(H,14,17)(H,18,19)(H,20,21)
InChIKeyXCFJUUHEFIYRMS-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.45
Rot. Bonds7

About 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid

5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 2809473) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID2809473
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H18N4O5/c1-12(2,5-9(18)19)4-8(17)14-15-10-7(11(20)21)6-13-16(10)3/h6,15H,4-5H2,1-3H3,(H,14,17)(H,18,19)(H,20,21)
InChIKeyXCFJUUHEFIYRMS-UHFFFAOYSA-N
XLogP0.45
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-(propanoylamino)pyrazole-4-carboxylic acid
CID 110477561
5-[(2-aminoacetyl)amino]-1-methylpyrazole-4-carboxylic acid
CID 110477668
5-(2-hydroxypropylamino)-1-methylpyrazole-4-carboxylic acid
CID 69159232
5-(2-methoxyethylamino)-1-methylpyrazole-4-carboxylic acid
CID 142758448
5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid
CID 110480863
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106190175
5-(tert-butylsulfamoylamino)-1-methylpyrazole-4-carboxylic acid
CID 114805357
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631574
5-(ethylsulfamoylamino)-1-methylpyrazole-4-carboxylic acid
CID 114805356
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630464

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid (CID 2809473) is 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1NNC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is XCFJUUHEFIYRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-12(2,5-9(18)19)4-8(17)14-15-10-7(11(20)21)6-13-16(10)3/h6,15H,4-5H2,1-3H3,(H,14,17)(H,18,19)(H,20,21).
What are the key properties of 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid?
5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-carboxy-3,3-dimethylbutanoyl)hydrazinyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2809473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).