5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile

C12H7BrF4N4 — CID 129247867

IUPAC5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2F)nn(CC(F)(F)F)c1N
InChIInChI=1S/C12H7BrF4N4/c13-6-1-2-7(9(14)3-6)10-8(4-18)11(19)21(20-10)5-12(15,16)17/h1-3H,5,19H2
InChIKeyLOUGCQJJPHTWPZ-UHFFFAOYSA-N
MW363.11 g/mol
LogP3.47
Rot. Bonds2

About 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile

5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (PubChem CID 129247867) has the molecular formula C12H7BrF4N4 and a molecular weight of 363.11 g/mol. Its IUPAC name is 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
PubChem CID129247867
Molecular FormulaC12H7BrF4N4
Molecular Weight363.11 g/mol
Exact Mass361.98
IUPAC Name5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2F)nn(CC(F)(F)F)c1N
InChIInChI=1S/C12H7BrF4N4/c13-6-1-2-7(9(14)3-6)10-8(4-18)11(19)21(20-10)5-12(15,16)17/h1-3H,5,19H2
InChIKeyLOUGCQJJPHTWPZ-UHFFFAOYSA-N
XLogP3.47
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.11
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzyl-5-(4-bromophenyl)pyrazol-3-amine
CID 693933
3-(4-Bromophenyl)-1-methyl-1H-pyrazol-5-amine
CID 5337859
3-(4-bromophenyl)-1,4-dimethyl-1H-pyrazol-5-amine
CID 43158772
5-Amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 129248048
5-amino-3-[2-(4-bromophenyl)-1-cyanovinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5285005
5-Amino-1-(tert-butyl)-3-(4-fluorophenyl)-1h-pyrazole-4-carbonitrile
CID 2737642
4-(4-bromophenyl)-2,5-dimethyl-2,3-dihydro-1H-pyrazol-3-imine hydrochloride
CID 50988501
5-amino-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile
CID 899881
5-amino-1-benzyl-3-phenyl-1H-pyrazole-4-carbonitrile
CID 1208690
5-Amino-3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 101894903
5-Amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
CID 71857475
5-Amino-3-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile
CID 22309840

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (CID 129247867) is 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2F)nn(CC(F)(F)F)c1N.
What is the InChIKey of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The InChIKey is LOUGCQJJPHTWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF4N4/c13-6-1-2-7(9(14)3-6)10-8(4-18)11(19)21(20-10)5-12(15,16)17/h1-3H,5,19H2.
What are the key properties of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile has a molecular weight of 363.11 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromo-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129247867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).