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

C7H6BrF3N4 — CID 121273502

IUPAC3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESCNc1c(C#N)c(Br)nn1CC(F)(F)F
InChIInChI=1S/C7H6BrF3N4/c1-13-6-4(2-12)5(8)14-15(6)3-7(9,10)11/h13H,3H2,1H3
InChIKeyKDSWVRMFDMWPFL-UHFFFAOYSA-N
MW283.05 g/mol
LogP2.12
Rot. Bonds2

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

3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (PubChem CID 121273502) has the molecular formula C7H6BrF3N4 and a molecular weight of 283.05 g/mol. Its IUPAC name is 3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
PubChem CID121273502
Molecular FormulaC7H6BrF3N4
Molecular Weight283.05 g/mol
Exact Mass281.97
IUPAC Name3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESCNc1c(C#N)c(Br)nn1CC(F)(F)F
InChIInChI=1S/C7H6BrF3N4/c1-13-6-4(2-12)5(8)14-15(6)3-7(9,10)11/h13H,3H2,1H3
InChIKeyKDSWVRMFDMWPFL-UHFFFAOYSA-N
XLogP2.12
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.05
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carbonitrile
CID 162755920
3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile
CID 162755934
3,5-Diamino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 162755939
5-amino-3-bromo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile
CID 162755960
3-Bromo-1-methyl-4-(trifluoromethyl)pyrazol-5-amine
CID 171093624
5-Amino-3-bromo-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
CID 172219051
5-Amino-3-bromo-1-[(2,2-difluorocyclopropyl)methyl]pyrazole-4-carbonitrile
CID 172219067
5-Amino-3-bromo-1-(3,3-difluorocyclobutyl)pyrazole-4-carbonitrile
CID 176404939
5-Amino-3-bromo-1-(3-fluorocyclobutyl)pyrazole-4-carbonitrile
CID 176405034
5-Amino-3-bromo-1-(1,3-difluoropropan-2-yl)pyrazole-4-carbonitrile
CID 176405109
[[3-Bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite
CID 177155445
5-Amino-1-methyl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
CID 102795422

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (CID 121273502) is 3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is CNc1c(C#N)c(Br)nn1CC(F)(F)F.
What is the InChIKey of 3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The InChIKey is KDSWVRMFDMWPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N4/c1-13-6-4(2-12)5(8)14-15(6)3-7(9,10)11/h13H,3H2,1H3.
What are the key properties of 3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile has a molecular weight of 283.05 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 121273502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).