[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate

C22H24ClF3N2O3 — CID 54128539

IUPAC[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCC(C)=C(C)c1c(Cl)ccc(C(=O)c2cnn(CC(C)C)c2OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C22H24ClF3N2O3/c1-11(2)10-28-20(31-21(30)22(24,25)26)16(9-27-28)19(29)15-7-8-17(23)18(14(15)6)13(5)12(3)4/h7-9,11H,10H2,1-6H3
InChIKeyNSQZEYMVUYXYHD-UHFFFAOYSA-N
MW456.89 g/mol
LogP6.01
Rot. Bonds6

About [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate

[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54128539) has the molecular formula C22H24ClF3N2O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID54128539
Molecular FormulaC22H24ClF3N2O3
Molecular Weight456.89 g/mol
Exact Mass456.14
IUPAC Name[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCC(C)=C(C)c1c(Cl)ccc(C(=O)c2cnn(CC(C)C)c2OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C22H24ClF3N2O3/c1-11(2)10-28-20(31-21(30)22(24,25)26)16(9-27-28)19(29)15-7-8-17(23)18(14(15)6)13(5)12(3)4/h7-9,11H,10H2,1-6H3
InChIKeyNSQZEYMVUYXYHD-UHFFFAOYSA-N
XLogP6.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.89
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54128539) is [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate is CC(C)=C(C)c1c(Cl)ccc(C(=O)c2cnn(CC(C)C)c2OC(=O)C(F)(F)F)c1C.
What is the InChIKey of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is NSQZEYMVUYXYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O3/c1-11(2)10-28-20(31-21(30)22(24,25)26)16(9-27-28)19(29)15-7-8-17(23)18(14(15)6)13(5)12(3)4/h7-9,11H,10H2,1-6H3.
What are the key properties of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate?
[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 456.89 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54128539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).