phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C18H16N2O2 — CID 2740672

IUPACphenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C18H16N2O2/c1-13-17(18(21)22-16-11-7-4-8-12-16)14(2)20(19-13)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyYAYXFYZNQALIQW-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.71
Rot. Bonds3

About phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2740672) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2740672
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Namephenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C18H16N2O2/c1-13-17(18(21)22-16-11-7-4-8-12-16)14(2)20(19-13)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyYAYXFYZNQALIQW-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2740672) is phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is YAYXFYZNQALIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13-17(18(21)22-16-11-7-4-8-12-16)14(2)20(19-13)15-9-5-3-6-10-15/h3-12H,1-2H3.
What are the key properties of phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2740672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).