3-[(4-chloropyrazol-1-yl)methyl]benzoic acid

C11H9ClN2O2 — CID 585566

IUPAC3-[(4-chloropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C11H9ClN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKeyAOAWWPBKFRBPEP-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.28
Rot. Bonds3

About 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid

3-[(4-chloropyrazol-1-yl)methyl]benzoic acid (PubChem CID 585566) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]benzoic acid
PubChem CID585566
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C11H9ClN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKeyAOAWWPBKFRBPEP-UHFFFAOYSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid (CID 585566) is 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid?
The InChIKey is AOAWWPBKFRBPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-10-5-13-14(7-10)6-8-2-1-3-9(4-8)11(15)16/h1-5,7H,6H2,(H,15,16).
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid?
3-[(4-chloropyrazol-1-yl)methyl]benzoic acid has a molecular weight of 236.66 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 585566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).