(1-phenylpyrazol-4-yl)methyl benzoate

C17H14N2O2 — CID 27294138

IUPAC(1-phenylpyrazol-4-yl)methyl benzoate
SMILESO=C(OCc1cnn(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-17(15-7-3-1-4-8-15)21-13-14-11-18-19(12-14)16-9-5-2-6-10-16/h1-12H,13H2
InChIKeyMAMDHKBNBMFZDG-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.23
Rot. Bonds4

About (1-phenylpyrazol-4-yl)methyl benzoate

(1-phenylpyrazol-4-yl)methyl benzoate (PubChem CID 27294138) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (1-phenylpyrazol-4-yl)methyl benzoate.

Molecular Properties

Compound Name(1-phenylpyrazol-4-yl)methyl benzoate
PubChem CID27294138
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(1-phenylpyrazol-4-yl)methyl benzoate
SMILESO=C(OCc1cnn(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-17(15-7-3-1-4-8-15)21-13-14-11-18-19(12-14)16-9-5-2-6-10-16/h1-12H,13H2
InChIKeyMAMDHKBNBMFZDG-UHFFFAOYSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-phenylpyrazol-4-yl)methyl benzoate?
The IUPAC name of (1-phenylpyrazol-4-yl)methyl benzoate (CID 27294138) is (1-phenylpyrazol-4-yl)methyl benzoate.
What is the SMILES notation for (1-phenylpyrazol-4-yl)methyl benzoate?
The canonical SMILES for (1-phenylpyrazol-4-yl)methyl benzoate is O=C(OCc1cnn(-c2ccccc2)c1)c1ccccc1.
What is the InChIKey of (1-phenylpyrazol-4-yl)methyl benzoate?
The InChIKey is MAMDHKBNBMFZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-17(15-7-3-1-4-8-15)21-13-14-11-18-19(12-14)16-9-5-2-6-10-16/h1-12H,13H2.
What are the key properties of (1-phenylpyrazol-4-yl)methyl benzoate?
(1-phenylpyrazol-4-yl)methyl benzoate has a molecular weight of 278.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylpyrazol-4-yl)methyl benzoate is sourced from PubChem (CID 27294138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).