[5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone

C24H33ClN2O2 — CID 54367993

IUPAC[5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone
SMILESCCC(C)Oc1c(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)cnn1CC(C)C
InChIInChI=1S/C24H33ClN2O2/c1-9-16(6)29-24-20(12-26-27(24)13-14(2)3)23(28)19-10-11-21(25)22(18(19)8)17(7)15(4)5/h10-12,14,16H,9,13H2,1-8H3
InChIKeyURDHBJCDEGCDRT-UHFFFAOYSA-N
MW416.99 g/mol
LogP6.72
Rot. Bonds8

About [5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone

[5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone (PubChem CID 54367993) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is [5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone
PubChem CID54367993
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name[5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone
SMILESCCC(C)Oc1c(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)cnn1CC(C)C
InChIInChI=1S/C24H33ClN2O2/c1-9-16(6)29-24-20(12-26-27(24)13-14(2)3)23(28)19-10-11-21(25)22(18(19)8)17(7)15(4)5/h10-12,14,16H,9,13H2,1-8H3
InChIKeyURDHBJCDEGCDRT-UHFFFAOYSA-N
XLogP6.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.99
LogP ≤ 56.72
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]-1-(2-methylpropyl)pyrazol-5-yl] butane-2-sulfonate
CID 54358031
[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate
CID 54474258
[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
[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
[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
(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54209190
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
CID 54223346
[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
2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone
CID 54052066
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone
CID 54162122

Frequently Asked Questions

What is the IUPAC name of [5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone?
The IUPAC name of [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) is [5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone.
What is the SMILES notation for [5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone?
The canonical SMILES for [5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone is CCC(C)Oc1c(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)cnn1CC(C)C.
What is the InChIKey of [5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone?
The InChIKey is URDHBJCDEGCDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O2/c1-9-16(6)29-24-20(12-26-27(24)13-14(2)3)23(28)19-10-11-21(25)22(18(19)8)17(7)15(4)5/h10-12,14,16H,9,13H2,1-8H3.
What are the key properties of [5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone?
[5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone has a molecular weight of 416.99 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butan-2-yloxy-1-(2-methylpropyl)pyrazol-4-yl]-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]methanone is sourced from PubChem (CID 54367993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).