5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile

C11H8BrF3N6 — CID 102796719

IUPAC5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESN#Cc1c(NCC(F)(F)F)nn(-c2ccc(Br)cn2)c1N
InChIInChI=1S/C11H8BrF3N6/c12-6-1-2-8(18-4-6)21-9(17)7(3-16)10(20-21)19-5-11(13,14)15/h1-2,4H,5,17H2,(H,19,20)
InChIKeyOPRNLQJWBYHHOE-UHFFFAOYSA-N
MW361.13 g/mol
LogP2.46
Rot. Bonds3

About 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile

5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (PubChem CID 102796719) has the molecular formula C11H8BrF3N6 and a molecular weight of 361.13 g/mol. Its IUPAC name is 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
PubChem CID102796719
Molecular FormulaC11H8BrF3N6
Molecular Weight361.13 g/mol
Exact Mass359.99
IUPAC Name5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESN#Cc1c(NCC(F)(F)F)nn(-c2ccc(Br)cn2)c1N
InChIInChI=1S/C11H8BrF3N6/c12-6-1-2-8(18-4-6)21-9(17)7(3-16)10(20-21)19-5-11(13,14)15/h1-2,4H,5,17H2,(H,19,20)
InChIKeyOPRNLQJWBYHHOE-UHFFFAOYSA-N
XLogP2.46
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.13
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102795877
5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
CID 102796725
1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile
CID 65349140
5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile
CID 102796849
1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
CID 102826367
5-amino-1-(2-bromophenyl)-3-(ethylamino)pyrazole-4-carbonitrile
CID 102795895
5-amino-1-(1,3-thiazol-2-yl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
CID 102796825
5-amino-6-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 103467321
1-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-N-methylmethanamine
CID 66442611
5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102796662
5-amino-1-(3-bromophenyl)-3-(cyclopropylmethylamino)pyrazole-4-carbonitrile
CID 102795874
5-amino-3-(oxolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonitrile
CID 22310061

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (CID 102796719) is 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is N#Cc1c(NCC(F)(F)F)nn(-c2ccc(Br)cn2)c1N.
What is the InChIKey of 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The InChIKey is OPRNLQJWBYHHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N6/c12-6-1-2-8(18-4-6)21-9(17)7(3-16)10(20-21)19-5-11(13,14)15/h1-2,4H,5,17H2,(H,19,20).
What are the key properties of 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile has a molecular weight of 361.13 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).