1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile

C12H6BrClF3N3 — CID 63788260

IUPAC1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C12H6BrClF3N3/c13-8-3-1-2-7(4-8)6-20-11(14)9(5-18)10(19-20)12(15,16)17/h1-4H,6H2
InChIKeyHMOLRXHVIITZPB-UHFFFAOYSA-N
MW364.55 g/mol
LogP4.24
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 63788260) has the molecular formula C12H6BrClF3N3 and a molecular weight of 364.55 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID63788260
Molecular FormulaC12H6BrClF3N3
Molecular Weight364.55 g/mol
Exact Mass362.94
IUPAC Name1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C12H6BrClF3N3/c13-8-3-1-2-7(4-8)6-20-11(14)9(5-18)10(19-20)12(15,16)17/h1-4H,6H2
InChIKeyHMOLRXHVIITZPB-UHFFFAOYSA-N
XLogP4.24
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 63788260) is 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile is N#Cc1c(C(F)(F)F)nn(Cc2cccc(Br)c2)c1Cl.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is HMOLRXHVIITZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClF3N3/c13-8-3-1-2-7(4-8)6-20-11(14)9(5-18)10(19-20)12(15,16)17/h1-4H,6H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 364.55 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63788260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).