1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile

C12H7BrClF2N3 — CID 104508930

IUPAC1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESCc1cc(Br)ccc1-n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C12H7BrClF2N3/c1-6-4-7(13)2-3-9(6)19-11(14)8(5-17)10(18-19)12(15)16/h2-4,12H,1H3
InChIKeyBEUZZRZVUCLGFV-UHFFFAOYSA-N
MW346.56 g/mol
LogP4.41
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile

1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile (PubChem CID 104508930) has the molecular formula C12H7BrClF2N3 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
PubChem CID104508930
Molecular FormulaC12H7BrClF2N3
Molecular Weight346.56 g/mol
Exact Mass344.95
IUPAC Name1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESCc1cc(Br)ccc1-n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C12H7BrClF2N3/c1-6-4-7(13)2-3-9(6)19-11(14)8(5-17)10(18-19)12(15)16/h2-4,12H,1H3
InChIKeyBEUZZRZVUCLGFV-UHFFFAOYSA-N
XLogP4.41
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 55237134
1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole
CID 104509033
5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbonitrile
CID 55237518
5-chloro-1-(3,4-dichlorophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 55237712
1-(4-bromo-2-methylphenyl)-5-chloro-3,4-dimethylpyrazole
CID 104509036
5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile
CID 63789860
2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile
CID 116817926
5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 63789314
1-(4-bromo-2-methylphenyl)-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole
CID 104509024
1-(4-bromo-2-methylphenyl)-5-chloro-4-ethyl-3-methylpyrazole
CID 104509030
5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
CID 107958516
5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile
CID 102796849

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile (CID 104508930) is 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile is Cc1cc(Br)ccc1-n1nc(C(F)F)c(C#N)c1Cl.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is BEUZZRZVUCLGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF2N3/c1-6-4-7(13)2-3-9(6)19-11(14)8(5-17)10(18-19)12(15)16/h2-4,12H,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 346.56 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 104508930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).