1-(cyclobutylmethyl)pyrazole-3-carboxylic acid

C9H12N2O2 — CID 65459676

IUPAC1-(cyclobutylmethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC2CCC2)n1
InChIInChI=1S/C9H12N2O2/c12-9(13)8-4-5-11(10-8)6-7-2-1-3-7/h4-5,7H,1-3,6H2,(H,12,13)
InChIKeyZFMOIMARVXCOND-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.38
Rot. Bonds3

About 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid

1-(cyclobutylmethyl)pyrazole-3-carboxylic acid (PubChem CID 65459676) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclobutylmethyl)pyrazole-3-carboxylic acid
PubChem CID65459676
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-(cyclobutylmethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC2CCC2)n1
InChIInChI=1S/C9H12N2O2/c12-9(13)8-4-5-11(10-8)6-7-2-1-3-7/h4-5,7H,1-3,6H2,(H,12,13)
InChIKeyZFMOIMARVXCOND-UHFFFAOYSA-N
XLogP1.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid (CID 65459676) is 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(CC2CCC2)n1.
What is the InChIKey of 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid?
The InChIKey is ZFMOIMARVXCOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-9(13)8-4-5-11(10-8)6-7-2-1-3-7/h4-5,7H,1-3,6H2,(H,12,13).
What are the key properties of 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid?
1-(cyclobutylmethyl)pyrazole-3-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 65459676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).