ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate

C21H22N2O3 — CID 134396871

IUPACethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1cccc(COCc2ccccc2)c1
InChIInChI=1S/C21H22N2O3/c1-3-26-21(24)20-12-16(2)22-23(20)19-11-7-10-18(13-19)15-25-14-17-8-5-4-6-9-17/h4-13H,3,14-15H2,1-2H3
InChIKeyVHTISZMNVJNJRZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.07
Rot. Bonds7

About ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate

ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 134396871) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate
PubChem CID134396871
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1cccc(COCc2ccccc2)c1
InChIInChI=1S/C21H22N2O3/c1-3-26-21(24)20-12-16(2)22-23(20)19-11-7-10-18(13-19)15-25-14-17-8-5-4-6-9-17/h4-13H,3,14-15H2,1-2H3
InChIKeyVHTISZMNVJNJRZ-UHFFFAOYSA-N
XLogP4.07
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 134397826
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate
CID 122692164
benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride
CID 165029035
methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate
CID 142316753
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate
CID 86201443
N-(3-ethoxypropyl)-5-methyl-2-phenylpyrazole-3-carboxamide
CID 5309119
2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 75355715
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate (CID 134396871) is ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1-c1cccc(COCc2ccccc2)c1.
What is the InChIKey of ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is VHTISZMNVJNJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-26-21(24)20-12-16(2)22-23(20)19-11-7-10-18(13-19)15-25-14-17-8-5-4-6-9-17/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 134396871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).