3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile

C12H8BrF3N4 — CID 10759927

IUPAC3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(C(F)(F)F)c(Br)c2)c1C#N
InChIInChI=1S/C12H8BrF3N4/c1-6-8(5-17)11(20-19-6)18-7-2-3-9(10(13)4-7)12(14,15)16/h2-4H,1H3,(H2,18,19,20)
InChIKeyNRBAGJHDJRLAQZ-UHFFFAOYSA-N
MW345.12 g/mol
LogP4.11
Rot. Bonds2

About 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile

3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile (PubChem CID 10759927) has the molecular formula C12H8BrF3N4 and a molecular weight of 345.12 g/mol. Its IUPAC name is 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile
PubChem CID10759927
Molecular FormulaC12H8BrF3N4
Molecular Weight345.12 g/mol
Exact Mass343.99
IUPAC Name3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(C(F)(F)F)c(Br)c2)c1C#N
InChIInChI=1S/C12H8BrF3N4/c1-6-8(5-17)11(20-19-6)18-7-2-3-9(10(13)4-7)12(14,15)16/h2-4H,1H3,(H2,18,19,20)
InChIKeyNRBAGJHDJRLAQZ-UHFFFAOYSA-N
XLogP4.11
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile (CID 10759927) is 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(Nc2ccc(C(F)(F)F)c(Br)c2)c1C#N.
What is the InChIKey of 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile?
The InChIKey is NRBAGJHDJRLAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N4/c1-6-8(5-17)11(20-19-6)18-7-2-3-9(10(13)4-7)12(14,15)16/h2-4H,1H3,(H2,18,19,20).
What are the key properties of 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile?
3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile has a molecular weight of 345.12 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(trifluoromethyl)anilino]-5-methyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10759927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).