4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile

C13H9BrF3N3O2 — CID 15376316

IUPAC4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-c2nn(C)c(OC(F)F)c2Br)c(F)cc1C#N
InChIInChI=1S/C13H9BrF3N3O2/c1-20-12(22-13(16)17)10(14)11(19-20)7-4-9(21-2)6(5-18)3-8(7)15/h3-4,13H,1-2H3
InChIKeyAZMZDXMUQGFITA-UHFFFAOYSA-N
MW376.13 g/mol
LogP3.47
Rot. Bonds4

About 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile

4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile (PubChem CID 15376316) has the molecular formula C13H9BrF3N3O2 and a molecular weight of 376.13 g/mol. Its IUPAC name is 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile
PubChem CID15376316
Molecular FormulaC13H9BrF3N3O2
Molecular Weight376.13 g/mol
Exact Mass374.98
IUPAC Name4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-c2nn(C)c(OC(F)F)c2Br)c(F)cc1C#N
InChIInChI=1S/C13H9BrF3N3O2/c1-20-12(22-13(16)17)10(14)11(19-20)7-4-9(21-2)6(5-18)3-8(7)15/h3-4,13H,1-2H3
InChIKeyAZMZDXMUQGFITA-UHFFFAOYSA-N
XLogP3.47
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-1-(2-fluorobenzyl)-3,5-bis(3-methoxyphenyl)-1H-pyrazole
CID 17025099
4-bromo-3,5-bis(4-fluorophenyl)-1-(3-methoxybenzyl)-1H-pyrazole
CID 17025533
4-[5-(Difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
CID 15278724
4-[5-(Difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile
CID 15376313
4-(4-bromo-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-2,5-di-fluoro-benzonitrile
CID 15376314
4-[4-Bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15376317
2-(2-Amino-ethoxy)-4-(4-bromo-5-difluoromethoxy-1-methyl-1 H-pyrazol-3-yl)-5-fluoro-benzonitrile
CID 17841188
4-[4-Bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
CID 18539807
4-(4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-fluoro-2-methoxy-benzeneamine
CID 19436747
4-Chloro-3-(4-cyano-3-methoxyphenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 21226464
3-(4-Bromo-2-fluoro-5-methoxyphenyl)-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
CID 21265622
5-(Difluoromethoxy)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-methylpyrazole
CID 53646495

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile (CID 15376316) is 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile is COc1cc(-c2nn(C)c(OC(F)F)c2Br)c(F)cc1C#N.
What is the InChIKey of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile?
The InChIKey is AZMZDXMUQGFITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O2/c1-20-12(22-13(16)17)10(14)11(19-20)7-4-9(21-2)6(5-18)3-8(7)15/h3-4,13H,1-2H3.
What are the key properties of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile?
4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile has a molecular weight of 376.13 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 15376316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).