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

C12H9BrF3N5 — CID 102795877

IUPAC5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESN#Cc1c(NCC(F)(F)F)nn(-c2cccc(Br)c2)c1N
InChIInChI=1S/C12H9BrF3N5/c13-7-2-1-3-8(4-7)21-10(18)9(5-17)11(20-21)19-6-12(14,15)16/h1-4H,6,18H2,(H,19,20)
InChIKeyMBZWRSTZQAMHKQ-UHFFFAOYSA-N
MW360.14 g/mol
LogP3.06
Rot. Bonds3

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

5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (PubChem CID 102795877) has the molecular formula C12H9BrF3N5 and a molecular weight of 360.14 g/mol. Its IUPAC name is 5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
PubChem CID102795877
Molecular FormulaC12H9BrF3N5
Molecular Weight360.14 g/mol
Exact Mass359.00
IUPAC Name5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESN#Cc1c(NCC(F)(F)F)nn(-c2cccc(Br)c2)c1N
InChIInChI=1S/C12H9BrF3N5/c13-7-2-1-3-8(4-7)21-10(18)9(5-17)11(20-21)19-6-12(14,15)16/h1-4H,6,18H2,(H,19,20)
InChIKeyMBZWRSTZQAMHKQ-UHFFFAOYSA-N
XLogP3.06
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(3-bromophenyl)-3-(cyclopropylmethylamino)pyrazole-4-carbonitrile
CID 102795874
5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102796719
5-amino-1-(3-bromophenyl)-3-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 171397335
5-amino-3-(cyclopropylmethylamino)-1-(3-methylphenyl)pyrazole-4-carbonitrile
CID 102795569
ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
CID 46739210
5-amino-1-(3-chlorophenyl)-3-(methylamino)pyrazole-4-carbonitrile
CID 102795584
5-amino-1-(2-bromophenyl)-3-(ethylamino)pyrazole-4-carbonitrile
CID 102795895
5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile
CID 102796849
5-amino-3-(cyclopropylamino)-1-(3-fluorophenyl)pyrazole-4-carbonitrile
CID 102796273
5-amino-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 139697479
5-amino-1-(3-cyanophenyl)-3-(cyclopropylamino)pyrazole-4-carbonitrile
CID 102795914
5-amino-1-(3,4-dichlorophenyl)-3-(propylamino)pyrazole-4-carbonitrile
CID 102795388

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (CID 102795877) is 5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is N#Cc1c(NCC(F)(F)F)nn(-c2cccc(Br)c2)c1N.
What is the InChIKey of 5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The InChIKey is MBZWRSTZQAMHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N5/c13-7-2-1-3-8(4-7)21-10(18)9(5-17)11(20-21)19-6-12(14,15)16/h1-4H,6,18H2,(H,19,20).
What are the key properties of 5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile has a molecular weight of 360.14 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102795877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).