4-pentyl-1H-pyrazole-5-carboxylic acid

C9H14N2O2 — CID 66853141

IUPAC4-pentyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCCc1cn[nH]c1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-7-6-10-11-8(7)9(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJXYGVEWYFUBYJW-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.84
Rot. Bonds5

About 4-pentyl-1H-pyrazole-5-carboxylic acid

4-pentyl-1H-pyrazole-5-carboxylic acid (PubChem CID 66853141) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-pentyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-pentyl-1H-pyrazole-5-carboxylic acid
PubChem CID66853141
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-pentyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCCc1cn[nH]c1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-7-6-10-11-8(7)9(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJXYGVEWYFUBYJW-UHFFFAOYSA-N
XLogP1.84
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
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 4-pentyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-pentyl-1H-pyrazole-5-carboxylic acid (CID 66853141) is 4-pentyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-pentyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-pentyl-1H-pyrazole-5-carboxylic acid is CCCCCc1cn[nH]c1C(=O)O.
What is the InChIKey of 4-pentyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is JXYGVEWYFUBYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-5-7-6-10-11-8(7)9(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-pentyl-1H-pyrazole-5-carboxylic acid?
4-pentyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 66853141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).