5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile

C7H6BrF3N4 — CID 162755920

IUPAC5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(n1nc(Br)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C7H6BrF3N4/c1-3(7(9,10)11)15-6(13)4(2-12)5(8)14-15/h3H,13H2,1H3
InChIKeyMRVHQCKTJBXVJK-UHFFFAOYSA-N
MW283.05 g/mol
LogP2.22
Rot. Bonds1

About 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile

5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (PubChem CID 162755920) has the molecular formula C7H6BrF3N4 and a molecular weight of 283.05 g/mol. Its IUPAC name is 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
PubChem CID162755920
Molecular FormulaC7H6BrF3N4
Molecular Weight283.05 g/mol
Exact Mass281.97
IUPAC Name5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(n1nc(Br)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C7H6BrF3N4/c1-3(7(9,10)11)15-6(13)4(2-12)5(8)14-15/h3H,13H2,1H3
InChIKeyMRVHQCKTJBXVJK-UHFFFAOYSA-N
XLogP2.22
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.05
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
CID 121273502
5-Amino-3-fluoro-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 162755919
3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile
CID 162755934
5-amino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile
CID 162755937
3,5-Diamino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 162755939
5-Amino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 162755945
(S)-(5-Amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)-1H-pyrazol-3-yl)boronic acid
CID 162755953
[5-Amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]boronic acid
CID 162755957
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (CID 162755920) is 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is CC(n1nc(Br)c(C#N)c1N)C(F)(F)F.
What is the InChIKey of 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The InChIKey is MRVHQCKTJBXVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N4/c1-3(7(9,10)11)15-6(13)4(2-12)5(8)14-15/h3H,13H2,1H3.
What are the key properties of 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile has a molecular weight of 283.05 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 162755920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).