[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate

C22H27ClN2O3 — CID 54568952

IUPAC[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate
SMILESCCCCn1ncc(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)c1OC(C)=O
InChIInChI=1S/C22H27ClN2O3/c1-7-8-11-25-22(28-16(6)26)18(12-24-25)21(27)17-9-10-19(23)20(15(17)5)14(4)13(2)3/h9-10,12H,7-8,11H2,1-6H3
InChIKeyZVWDFBSPCBKTMY-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.61
Rot. Bonds7

About [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate

[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate (PubChem CID 54568952) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate
PubChem CID54568952
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate
SMILESCCCCn1ncc(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)c1OC(C)=O
InChIInChI=1S/C22H27ClN2O3/c1-7-8-11-25-22(28-16(6)26)18(12-24-25)21(27)17-9-10-19(23)20(15(17)5)14(4)13(2)3/h9-10,12H,7-8,11H2,1-6H3
InChIKeyZVWDFBSPCBKTMY-UHFFFAOYSA-N
XLogP5.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
CID 54495007
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54215069
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate
CID 54185626
[5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone
CID 54367993
[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate
CID 54474258
[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] butane-2-sulfonate
CID 54358031
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate
CID 54287774
[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate
CID 54268551
(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54488779
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate
CID 54223815
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone
CID 54162122
[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-5-(2-methylpropoxy)-1-propylpyrazol-4-yl]methanone
CID 54447404

Frequently Asked Questions

What is the IUPAC name of [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate (CID 54568952) is [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate is CCCCn1ncc(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)c1OC(C)=O.
What is the InChIKey of [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate?
The InChIKey is ZVWDFBSPCBKTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-7-8-11-25-22(28-16(6)26)18(12-24-25)21(27)17-9-10-19(23)20(15(17)5)14(4)13(2)3/h9-10,12H,7-8,11H2,1-6H3.
What are the key properties of [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate?
[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate has a molecular weight of 402.92 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 54568952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).