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

C9H14N2O3 — CID 44722577

IUPAC5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid
SMILESCc1[nH][nH]c(=O)c1CCCCC(=O)O
InChIInChI=1S/C9H14N2O3/c1-6-7(9(14)11-10-6)4-2-3-5-8(12)13/h2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyPTXMSDDGBCHOEB-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.81
Rot. Bonds5

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

5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid (PubChem CID 44722577) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid
PubChem CID44722577
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid
SMILESCc1[nH][nH]c(=O)c1CCCCC(=O)O
InChIInChI=1S/C9H14N2O3/c1-6-7(9(14)11-10-6)4-2-3-5-8(12)13/h2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyPTXMSDDGBCHOEB-UHFFFAOYSA-N
XLogP0.81
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid?
The IUPAC name of 5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid (CID 44722577) is 5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid.
What is the SMILES notation for 5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid?
The canonical SMILES for 5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid is Cc1[nH][nH]c(=O)c1CCCCC(=O)O.
What is the InChIKey of 5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid?
The InChIKey is PTXMSDDGBCHOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6-7(9(14)11-10-6)4-2-3-5-8(12)13/h2-5H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid?
5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)pentanoic acid is sourced from PubChem (CID 44722577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).