[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone

C24H33ClN2O2 — CID 54052393

IUPAC[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
SMILESCC(C)=C(C)c1c(Cl)ccc(C(=O)c2c(C)nn(CC(C)C)c2OC(C)C)c1C
InChIInChI=1S/C24H33ClN2O2/c1-13(2)12-27-24(29-15(5)6)22(18(9)26-27)23(28)19-10-11-20(25)21(17(19)8)16(7)14(3)4/h10-11,13,15H,12H2,1-9H3
InChIKeyLTVJILLCTSGQNI-UHFFFAOYSA-N
MW416.99 g/mol
LogP6.64
Rot. Bonds7

About [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone

[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone (PubChem CID 54052393) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
PubChem CID54052393
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
SMILESCC(C)=C(C)c1c(Cl)ccc(C(=O)c2c(C)nn(CC(C)C)c2OC(C)C)c1C
InChIInChI=1S/C24H33ClN2O2/c1-13(2)12-27-24(29-15(5)6)22(18(9)26-27)23(28)19-10-11-20(25)21(17(19)8)16(7)14(3)4/h10-11,13,15H,12H2,1-9H3
InChIKeyLTVJILLCTSGQNI-UHFFFAOYSA-N
XLogP6.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.99
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate
CID 54528043
[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-5-(2-methylpropoxy)-1-propylpyrazol-4-yl]methanone
CID 54447404
[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
[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate
CID 54268551
[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] butane-2-sulfonate
CID 54358031
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
CID 54070656
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate
CID 54270701
[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54352881
[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]pyrazol-5-yl] acetate
CID 54568952
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
CID 54223346
[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
CID 54333431

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone?
The IUPAC name of [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone (CID 54052393) is [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone.
What is the SMILES notation for [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone?
The canonical SMILES for [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone is CC(C)=C(C)c1c(Cl)ccc(C(=O)c2c(C)nn(CC(C)C)c2OC(C)C)c1C.
What is the InChIKey of [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone?
The InChIKey is LTVJILLCTSGQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O2/c1-13(2)12-27-24(29-15(5)6)22(18(9)26-27)23(28)19-10-11-20(25)21(17(19)8)16(7)14(3)4/h10-11,13,15H,12H2,1-9H3.
What are the key properties of [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone?
[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone has a molecular weight of 416.99 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone is sourced from PubChem (CID 54052393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).