5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid

C11H9ClN2O2 — CID 11776293

IUPAC5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2cccc(Cl)c2)[nH]n1
InChIInChI=1S/C11H9ClN2O2/c12-8-3-1-2-7(4-8)5-9-6-10(11(15)16)14-13-9/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyUYMDSFKYOCEPFN-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.35
Rot. Bonds3

About 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid

5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 11776293) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID11776293
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2cccc(Cl)c2)[nH]n1
InChIInChI=1S/C11H9ClN2O2/c12-8-3-1-2-7(4-8)5-9-6-10(11(15)16)14-13-9/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyUYMDSFKYOCEPFN-UHFFFAOYSA-N
XLogP2.35
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid (CID 11776293) is 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(Cc2cccc(Cl)c2)[nH]n1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is UYMDSFKYOCEPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7(4-8)5-9-6-10(11(15)16)14-13-9/h1-4,6H,5H2,(H,13,14)(H,15,16).
What are the key properties of 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid?
5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 236.66 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 11776293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).