(5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate

C17H13FN2O2 — CID 2799377

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate
SMILESCc1cc(OC(=O)c2cccc(F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C17H13FN2O2/c1-12-10-16(20(19-12)15-8-3-2-4-9-15)22-17(21)13-6-5-7-14(18)11-13/h2-11H,1H3
InChIKeyGGWUULIDWRVSHC-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.54
Rot. Bonds3

About (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate

(5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate (PubChem CID 2799377) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate
PubChem CID2799377
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate
SMILESCc1cc(OC(=O)c2cccc(F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C17H13FN2O2/c1-12-10-16(20(19-12)15-8-3-2-4-9-15)22-17(21)13-6-5-7-14(18)11-13/h2-11H,1H3
InChIKeyGGWUULIDWRVSHC-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate (CID 2799377) is (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate is Cc1cc(OC(=O)c2cccc(F)c2)n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate?
The InChIKey is GGWUULIDWRVSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-12-10-16(20(19-12)15-8-3-2-4-9-15)22-17(21)13-6-5-7-14(18)11-13/h2-11H,1H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate?
(5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate has a molecular weight of 296.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate is sourced from PubChem (CID 2799377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).