(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C22H21ClN2O3 — CID 7842156

IUPAC(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O3/c1-22(2,3)19(26)14-28-21(27)18-13-25(17-7-5-4-6-8-17)24-20(18)15-9-11-16(23)12-10-15/h4-13H,14H2,1-3H3
InChIKeyKZGPKKLBGZNGDW-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.96
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7842156) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7842156
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O3/c1-22(2,3)19(26)14-28-21(27)18-13-25(17-7-5-4-6-8-17)24-20(18)15-9-11-16(23)12-10-15/h4-13H,14H2,1-3H3
InChIKeyKZGPKKLBGZNGDW-UHFFFAOYSA-N
XLogP4.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 3899156
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4857146
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 46829106
[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7806988
[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820486
(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2339151
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3882566
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 7842156) is (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is CC(C)(C)C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is KZGPKKLBGZNGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-22(2,3)19(26)14-28-21(27)18-13-25(17-7-5-4-6-8-17)24-20(18)15-9-11-16(23)12-10-15/h4-13H,14H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7842156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).