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

C6H8N2O3 — CID 2069027

IUPAC2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
SMILESCc1[nH][nH]c(=O)c1CC(=O)O
InChIInChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h2H2,1H3,(H,9,10)(H2,7,8,11)
InChIKeyPHEYRMKCBVDPSN-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.36
Rot. Bonds2

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

2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid (PubChem CID 2069027) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
PubChem CID2069027
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
SMILESCc1[nH][nH]c(=O)c1CC(=O)O
InChIInChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h2H2,1H3,(H,9,10)(H2,7,8,11)
InChIKeyPHEYRMKCBVDPSN-UHFFFAOYSA-N
XLogP-0.36
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid?
The IUPAC name of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid (CID 2069027) is 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid is Cc1[nH][nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid?
The InChIKey is PHEYRMKCBVDPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h2H2,1H3,(H,9,10)(H2,7,8,11).
What are the key properties of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid?
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid has a molecular weight of 156.14 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid is sourced from PubChem (CID 2069027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).