phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate

C19H16N2O4 — CID 7992049

IUPACphenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C19H16N2O4/c1-24-17-12-21(15-10-6-3-7-11-15)20-18(17)19(23)25-13-16(22)14-8-4-2-5-9-14/h2-12H,13H2,1H3
InChIKeyBWUSJSMPKZRFMS-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.92
Rot. Bonds6

About phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate

phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 7992049) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namephenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID7992049
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namephenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C19H16N2O4/c1-24-17-12-21(15-10-6-3-7-11-15)20-18(17)19(23)25-13-16(22)14-8-4-2-5-9-14/h2-12H,13H2,1H3
InChIKeyBWUSJSMPKZRFMS-UHFFFAOYSA-N
XLogP2.92
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 7992049) is phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is BWUSJSMPKZRFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-24-17-12-21(15-10-6-3-7-11-15)20-18(17)19(23)25-13-16(22)14-8-4-2-5-9-14/h2-12H,13H2,1H3.
What are the key properties of phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 7992049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).