(3-methylpyrazol-1-yl) benzoate

C11H10N2O2 — CID 174441820

IUPAC(3-methylpyrazol-1-yl) benzoate
SMILESCc1ccn(OC(=O)c2ccccc2)n1
InChIInChI=1S/C11H10N2O2/c1-9-7-8-13(12-9)15-11(14)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyVAQLUMHUUYXFQM-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.46
Rot. Bonds2

About (3-methylpyrazol-1-yl) benzoate

(3-methylpyrazol-1-yl) benzoate (PubChem CID 174441820) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3-methylpyrazol-1-yl) benzoate.

Molecular Properties

Compound Name(3-methylpyrazol-1-yl) benzoate
PubChem CID174441820
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name(3-methylpyrazol-1-yl) benzoate
SMILESCc1ccn(OC(=O)c2ccccc2)n1
InChIInChI=1S/C11H10N2O2/c1-9-7-8-13(12-9)15-11(14)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyVAQLUMHUUYXFQM-UHFFFAOYSA-N
XLogP1.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylpyrazol-1-yl) benzoate?
The IUPAC name of (3-methylpyrazol-1-yl) benzoate (CID 174441820) is (3-methylpyrazol-1-yl) benzoate.
What is the SMILES notation for (3-methylpyrazol-1-yl) benzoate?
The canonical SMILES for (3-methylpyrazol-1-yl) benzoate is Cc1ccn(OC(=O)c2ccccc2)n1.
What is the InChIKey of (3-methylpyrazol-1-yl) benzoate?
The InChIKey is VAQLUMHUUYXFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-9-7-8-13(12-9)15-11(14)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of (3-methylpyrazol-1-yl) benzoate?
(3-methylpyrazol-1-yl) benzoate has a molecular weight of 202.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyrazol-1-yl) benzoate is sourced from PubChem (CID 174441820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).