(4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C19H18N2O3 — CID 2740667

IUPAC(4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C19H18N2O3/c1-13-18(14(2)21(20-13)15-7-5-4-6-8-15)19(22)24-17-11-9-16(23-3)10-12-17/h4-12H,1-3H3
InChIKeyLRCWCALFUMBXBE-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.72
Rot. Bonds4

About (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

(4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2740667) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2740667
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C19H18N2O3/c1-13-18(14(2)21(20-13)15-7-5-4-6-8-15)19(22)24-17-11-9-16(23-3)10-12-17/h4-12H,1-3H3
InChIKeyLRCWCALFUMBXBE-UHFFFAOYSA-N
XLogP3.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2740667) is (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is COc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is LRCWCALFUMBXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-18(14(2)21(20-13)15-7-5-4-6-8-15)19(22)24-17-11-9-16(23-3)10-12-17/h4-12H,1-3H3.
What are the key properties of (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
(4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2740667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).