[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C23H23ClN2O3 — CID 7355652

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C23H23ClN2O3/c1-4-17-9-11-19(12-10-17)20(27)14-29-23(28)21-16(3)25-26(22(21)24)13-18-7-5-15(2)6-8-18/h5-12H,4,13-14H2,1-3H3
InChIKeyBMRGYEAFONDSHN-UHFFFAOYSA-N
MW410.90 g/mol
LogP4.80
Rot. Bonds7

About [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 7355652) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID7355652
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C23H23ClN2O3/c1-4-17-9-11-19(12-10-17)20(27)14-29-23(28)21-16(3)25-26(22(21)24)13-18-7-5-15(2)6-8-18/h5-12H,4,13-14H2,1-3H3
InChIKeyBMRGYEAFONDSHN-UHFFFAOYSA-N
XLogP4.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 46814732
[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690840
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
[2-(methylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690871
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4857925
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690894
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355663
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690895
[2-(4-methoxyphenyl)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 42988978

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 7355652) is [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is CCc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is BMRGYEAFONDSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-4-17-9-11-19(12-10-17)20(27)14-29-23(28)21-16(3)25-26(22(21)24)13-18-7-5-15(2)6-8-18/h5-12H,4,13-14H2,1-3H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 410.90 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 7355652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).