4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile

C12H6BrF4N3O — CID 15376314

IUPAC4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile
SMILESCn1nc(-c2cc(F)c(C#N)cc2F)c(Br)c1OC(F)F
InChIInChI=1S/C12H6BrF4N3O/c1-20-11(21-12(16)17)9(13)10(19-20)6-3-7(14)5(4-18)2-8(6)15/h2-3,12H,1H3
InChIKeyWCSLRYHNORVEJV-UHFFFAOYSA-N
MW364.10 g/mol
LogP3.60
Rot. Bonds3

About 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile

4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile (PubChem CID 15376314) has the molecular formula C12H6BrF4N3O and a molecular weight of 364.10 g/mol. Its IUPAC name is 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile
PubChem CID15376314
Molecular FormulaC12H6BrF4N3O
Molecular Weight364.10 g/mol
Exact Mass362.96
IUPAC Name4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile
SMILESCn1nc(-c2cc(F)c(C#N)cc2F)c(Br)c1OC(F)F
InChIInChI=1S/C12H6BrF4N3O/c1-20-11(21-12(16)17)9(13)10(19-20)6-3-7(14)5(4-18)2-8(6)15/h2-3,12H,1H3
InChIKeyWCSLRYHNORVEJV-UHFFFAOYSA-N
XLogP3.60
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.10
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Ethylphenyl)methyl]-3-methoxy-1-methyl-5-(trifluoromethyl)pyrazole
CID 10851605
5-Methoxy-1-methyl-3-phenyl-1h-pyrazole-4-carbonitrile
CID 5325292
5-(Difluoromethoxy)-1-methyl-3-(4-methylphenyl)pyrazole
CID 4118684
4-Bromo-3-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11013698
4-[5-(Difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
CID 15278724
4-[4-Chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
CID 15278725
4-[5-(Difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile
CID 15376313
4-[4-Bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile
CID 15376316
4-[4-Bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15376317
4-Bromo-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672348
2-(2-Amino-ethoxy)-4-(4-bromo-5-difluoromethoxy-1-methyl-1 H-pyrazol-3-yl)-5-fluoro-benzonitrile
CID 17841188
5-(Difluoromethoxy)-3-(2-fluorophenyl)-1-methylpyrazole
CID 17901718

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile (CID 15376314) is 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile is Cn1nc(-c2cc(F)c(C#N)cc2F)c(Br)c1OC(F)F.
What is the InChIKey of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile?
The InChIKey is WCSLRYHNORVEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF4N3O/c1-20-11(21-12(16)17)9(13)10(19-20)6-3-7(14)5(4-18)2-8(6)15/h2-3,12H,1H3.
What are the key properties of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile?
4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile has a molecular weight of 364.10 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 15376314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).