ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate

C21H19ClN2O4 — CID 50905377

IUPACethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClN2O4/c1-3-28-21(26)18-12-19(14-6-10-17(27-2)11-7-14)24(23-18)13-20(25)15-4-8-16(22)9-5-15/h4-12H,3,13H2,1-2H3
InChIKeyYLRWRQXIEWEHTQ-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.27
Rot. Bonds7

About ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate

ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 50905377) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID50905377
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Nameethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClN2O4/c1-3-28-21(26)18-12-19(14-6-10-17(27-2)11-7-14)24(23-18)13-20(25)15-4-8-16(22)9-5-15/h4-12H,3,13H2,1-2H3
InChIKeyYLRWRQXIEWEHTQ-UHFFFAOYSA-N
XLogP4.27
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 44819490
CID 44819490
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140
ethyl 5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrazole-3-carboxylate
CID 166249437
5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carbohydrazide
CID 91871518
1-[(4-chlorophenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 91871470
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl 1-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 91872726
diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
CID 75526827
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone
CID 53321268
CID 44819658
CID 44819658
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 62129687

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate (CID 50905377) is ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is YLRWRQXIEWEHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-3-28-21(26)18-12-19(14-6-10-17(27-2)11-7-14)24(23-18)13-20(25)15-4-8-16(22)9-5-15/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 50905377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).