ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate

C20H20N2O3 — CID 169144581

IUPACethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2OCc2ccccc2)nn1C
InChIInChI=1S/C20H20N2O3/c1-3-24-20(23)18-13-17(21-22(18)2)16-11-7-8-12-19(16)25-14-15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3
InChIKeyNCWHCZFTPHSEML-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.84
Rot. Bonds6

About ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate

ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate (PubChem CID 169144581) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
PubChem CID169144581
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2OCc2ccccc2)nn1C
InChIInChI=1S/C20H20N2O3/c1-3-24-20(23)18-13-17(21-22(18)2)16-11-7-8-12-19(16)25-14-15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3
InChIKeyNCWHCZFTPHSEML-UHFFFAOYSA-N
XLogP3.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
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ethane;ethyl 3-(furan-2-yl)-1-methylpyrazole-5-carboxylate
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3-(2-ethoxyphenyl)-1-ethylpyrazole-5-carboxylic acid
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4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
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3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate (CID 169144581) is ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2OCc2ccccc2)nn1C.
What is the InChIKey of ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate?
The InChIKey is NCWHCZFTPHSEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-24-20(23)18-13-17(21-22(18)2)16-11-7-8-12-19(16)25-14-15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate?
ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 169144581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).