(4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate

C18H16N2O3 — CID 850682

IUPAC(4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C18H16N2O3/c1-13-17(12-19-20(13)14-6-4-3-5-7-14)18(21)23-16-10-8-15(22-2)9-11-16/h3-12H,1-2H3
InChIKeyKECZBGOYTMZNHZ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.41
Rot. Bonds4

About (4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate

(4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 850682) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID850682
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C18H16N2O3/c1-13-17(12-19-20(13)14-6-4-3-5-7-14)18(21)23-16-10-8-15(22-2)9-11-16/h3-12H,1-2H3
InChIKeyKECZBGOYTMZNHZ-UHFFFAOYSA-N
XLogP3.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.41
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) 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate (CID 850682) is (4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate is COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1.
What is the InChIKey of (4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is KECZBGOYTMZNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13-17(12-19-20(13)14-6-4-3-5-7-14)18(21)23-16-10-8-15(22-2)9-11-16/h3-12H,1-2H3.
What are the key properties of (4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate?
(4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 850682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).