5-pentyl-1H-pyrazole-3-carboxylic acid

C9H14N2O2 — CID 13153555

IUPAC5-pentyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-7-6-8(9(12)13)11-10-7/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyZHDMNUKZNCXRJD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.84
Rot. Bonds5

About 5-pentyl-1H-pyrazole-3-carboxylic acid

5-pentyl-1H-pyrazole-3-carboxylic acid (PubChem CID 13153555) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-pentyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-pentyl-1H-pyrazole-3-carboxylic acid
PubChem CID13153555
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name5-pentyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-7-6-8(9(12)13)11-10-7/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyZHDMNUKZNCXRJD-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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Related Compounds

5-methyl-1H-pyrazole-3-carboxylic acid
CID 9822
5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 776421
3-propyl-1H-pyrazole-5-carboxylic acid
CID 676464
5-cyclopropyl-1H-pyrazole-3-carboxylic acid
CID 776464
3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2068039
5-phenethyl-1H-pyrazole-3-carboxylic Acid
CID 11830866
3-benzyl-1H-pyrazole-5-carboxylic acid
CID 11041813
3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
CID 654171
5-Ethyl-4-methyl-1H-pyrazole-3-carboxylic acid
CID 3159638
5-cyclobutyl-1H-pyrazole-3-carboxylic acid
CID 44441302
5-Butyl-1H-pyrazole-3-carboxylic acid
CID 6485181
3-acetyl-1H-pyrazole-5-carboxylic acid
CID 16767346

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-pentyl-1H-pyrazole-3-carboxylic acid (CID 13153555) is 5-pentyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-pentyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-pentyl-1H-pyrazole-3-carboxylic acid is CCCCCc1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-pentyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is ZHDMNUKZNCXRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-5-7-6-8(9(12)13)11-10-7/h6H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-pentyl-1H-pyrazole-3-carboxylic acid?
5-pentyl-1H-pyrazole-3-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 5-pentyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 13153555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).