1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid

C13H12N2O2 — CID 66419926

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC2Cc3ccccc32)n1
InChIInChI=1S/C13H12N2O2/c16-13(17)12-5-6-15(14-12)8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2,(H,16,17)
InChIKeySCBNEFDNLOQVEZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.92
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid (PubChem CID 66419926) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid
PubChem CID66419926
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC2Cc3ccccc32)n1
InChIInChI=1S/C13H12N2O2/c16-13(17)12-5-6-15(14-12)8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2,(H,16,17)
InChIKeySCBNEFDNLOQVEZ-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid (CID 66419926) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(CC2Cc3ccccc32)n1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid?
The InChIKey is SCBNEFDNLOQVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)12-5-6-15(14-12)8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2,(H,16,17).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 66419926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).