(2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C18H22BrFN2O2 — CID 55501766

IUPAC(2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C18H22BrFN2O2/c1-11(2)9-22-13(4)16(12(3)21-22)8-18(23)24-10-14-5-6-15(20)7-17(14)19/h5-7,11H,8-10H2,1-4H3
InChIKeyAFKXFSTWWHYVKE-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.34
Rot. Bonds6

About (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

(2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55501766) has the molecular formula C18H22BrFN2O2 and a molecular weight of 397.29 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55501766
Molecular FormulaC18H22BrFN2O2
Molecular Weight397.29 g/mol
Exact Mass396.08
IUPAC Name(2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C18H22BrFN2O2/c1-11(2)9-22-13(4)16(12(3)21-22)8-18(23)24-10-14-5-6-15(20)7-17(14)19/h5-7,11H,8-10H2,1-4H3
InChIKeyAFKXFSTWWHYVKE-UHFFFAOYSA-N
XLogP4.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55501766) is (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OCc1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is AFKXFSTWWHYVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O2/c1-11(2)9-22-13(4)16(12(3)21-22)8-18(23)24-10-14-5-6-15(20)7-17(14)19/h5-7,11H,8-10H2,1-4H3.
What are the key properties of (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
(2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 397.29 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55501766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).