2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid

C6H8N2O3 — CID 1403030

IUPAC2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid
SMILESCC1=NNC(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h4H,2H2,1H3,(H,8,11)(H,9,10)/t4-/m1/s1
InChIKeyNFGYDEGDXANEHY-SCSAIBSYSA-N
MW156.14 g/mol
LogP-0.42
Rot. Bonds2

About 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid

2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid (PubChem CID 1403030) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid
PubChem CID1403030
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid
SMILESCC1=NNC(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h4H,2H2,1H3,(H,8,11)(H,9,10)/t4-/m1/s1
InChIKeyNFGYDEGDXANEHY-SCSAIBSYSA-N
XLogP-0.42
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid (CID 1403030) is 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid is CC1=NNC(=O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid?
The InChIKey is NFGYDEGDXANEHY-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h4H,2H2,1H3,(H,8,11)(H,9,10)/t4-/m1/s1.
What are the key properties of 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid?
2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid has a molecular weight of 156.14 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid is sourced from PubChem (CID 1403030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).