ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate

C19H18N2O2 — CID 12689670

IUPACethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-3-23-19(22)17-14(2)20-21(16-12-8-5-9-13-16)18(17)15-10-6-4-7-11-15/h4-13H,3H2,1-2H3
InChIKeyVCKQBRCWWBKIMY-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.02
Rot. Bonds4

About ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate

ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate (PubChem CID 12689670) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate
PubChem CID12689670
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Nameethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-3-23-19(22)17-14(2)20-21(16-12-8-5-9-13-16)18(17)15-10-6-4-7-11-15/h4-13H,3H2,1-2H3
InChIKeyVCKQBRCWWBKIMY-UHFFFAOYSA-N
XLogP4.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate (CID 12689670) is ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate?
The InChIKey is VCKQBRCWWBKIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-3-23-19(22)17-14(2)20-21(16-12-8-5-9-13-16)18(17)15-10-6-4-7-11-15/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate?
ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1,5-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 12689670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).