3-butylpyrazole-1-carboxylic acid

C8H12N2O2 — CID 142269699

IUPAC3-butylpyrazole-1-carboxylic acid
SMILESCCCCc1ccn(C(=O)O)n1
InChIInChI=1S/C8H12N2O2/c1-2-3-4-7-5-6-10(9-7)8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyJPCBEKDHISWTPB-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.75
Rot. Bonds3

About 3-butylpyrazole-1-carboxylic acid

3-butylpyrazole-1-carboxylic acid (PubChem CID 142269699) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-butylpyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-butylpyrazole-1-carboxylic acid
PubChem CID142269699
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-butylpyrazole-1-carboxylic acid
SMILESCCCCc1ccn(C(=O)O)n1
InChIInChI=1S/C8H12N2O2/c1-2-3-4-7-5-6-10(9-7)8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyJPCBEKDHISWTPB-UHFFFAOYSA-N
XLogP1.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butylpyrazole-1-carboxylic acid?
The IUPAC name of 3-butylpyrazole-1-carboxylic acid (CID 142269699) is 3-butylpyrazole-1-carboxylic acid.
What is the SMILES notation for 3-butylpyrazole-1-carboxylic acid?
The canonical SMILES for 3-butylpyrazole-1-carboxylic acid is CCCCc1ccn(C(=O)O)n1.
What is the InChIKey of 3-butylpyrazole-1-carboxylic acid?
The InChIKey is JPCBEKDHISWTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-4-7-5-6-10(9-7)8(11)12/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-butylpyrazole-1-carboxylic acid?
3-butylpyrazole-1-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylpyrazole-1-carboxylic acid is sourced from PubChem (CID 142269699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).