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

C19H25BrFN3O — CID 55580587

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C19H25BrFN3O/c1-12(2)10-24-14(4)17(13(3)22-24)9-19(25)23(5)11-15-8-16(20)6-7-18(15)21/h6-8,12H,9-11H2,1-5H3
InChIKeyROGVWOWGFXINFR-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.26
Rot. Bonds6

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

N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide (PubChem CID 55580587) has the molecular formula C19H25BrFN3O and a molecular weight of 410.33 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide
PubChem CID55580587
Molecular FormulaC19H25BrFN3O
Molecular Weight410.33 g/mol
Exact Mass409.12
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C19H25BrFN3O/c1-12(2)10-24-14(4)17(13(3)22-24)9-19(25)23(5)11-15-8-16(20)6-7-18(15)21/h6-8,12H,9-11H2,1-5H3
InChIKeyROGVWOWGFXINFR-UHFFFAOYSA-N
XLogP4.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide (CID 55580587) is N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)N(C)Cc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide?
The InChIKey is ROGVWOWGFXINFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrFN3O/c1-12(2)10-24-14(4)17(13(3)22-24)9-19(25)23(5)11-15-8-16(20)6-7-18(15)21/h6-8,12H,9-11H2,1-5H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide?
N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide has a molecular weight of 410.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 55580587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).