(4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid

C5H6N2O3 — CID 98116038

IUPAC(4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid
SMILESC[C@@H]1C(=O)NN=C1C(=O)O
InChIInChI=1S/C5H6N2O3/c1-2-3(5(9)10)6-7-4(2)8/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1
InChIKeySVVFKBNOGBJFNW-REOHCLBHSA-N
MW142.11 g/mol
LogP-0.81
Rot. Bonds1

About (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid

(4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid (PubChem CID 98116038) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid
PubChem CID98116038
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name(4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid
SMILESC[C@@H]1C(=O)NN=C1C(=O)O
InChIInChI=1S/C5H6N2O3/c1-2-3(5(9)10)6-7-4(2)8/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1
InChIKeySVVFKBNOGBJFNW-REOHCLBHSA-N
XLogP-0.81
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid
CID 2772063
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-
CID 117046
methyl 5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 957702
4-Methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 13017367
tritio 5-oxo-1-tritio-4H-pyrazole-3-carboxylate
CID 59095114
3-carbamoyl-4,5-dihydro-1H-pyrazole-4-carboxylic acid
CID 174948599
2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid
CID 942042
2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid
CID 1403030
Ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate
CID 13017365
Methyl 4-methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 13017368
2-(5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid
CID 78413458
4-Ethyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid
CID 83694668

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid (CID 98116038) is (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid is C[C@@H]1C(=O)NN=C1C(=O)O.
What is the InChIKey of (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is SVVFKBNOGBJFNW-REOHCLBHSA-N. The full InChI is InChI=1S/C5H6N2O3/c1-2-3(5(9)10)6-7-4(2)8/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1.
What are the key properties of (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid?
(4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 142.11 g/mol, XLogP of -0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 98116038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).