5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile

C16H14BrF3N4O — CID 129247960

IUPAC5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C(C2CCOC2)C(F)(F)F)c1N
InChIInChI=1S/C16H14BrF3N4O/c17-11-3-1-9(2-4-11)13-12(7-21)15(22)24(23-13)14(16(18,19)20)10-5-6-25-8-10/h1-4,10,14H,5-6,8,22H2
InChIKeyRCTKUFBCCOINRT-UHFFFAOYSA-N
MW415.21 g/mol
LogP3.91
Rot. Bonds3

About 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile (PubChem CID 129247960) has the molecular formula C16H14BrF3N4O and a molecular weight of 415.21 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile
PubChem CID129247960
Molecular FormulaC16H14BrF3N4O
Molecular Weight415.21 g/mol
Exact Mass414.03
IUPAC Name5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C(C2CCOC2)C(F)(F)F)c1N
InChIInChI=1S/C16H14BrF3N4O/c17-11-3-1-9(2-4-11)13-12(7-21)15(22)24(23-13)14(16(18,19)20)10-5-6-25-8-10/h1-4,10,14H,5-6,8,22H2
InChIKeyRCTKUFBCCOINRT-UHFFFAOYSA-N
XLogP3.91
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
CID 90075618
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
CID 90075692
5-Amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile
CID 90075770
5-Amino-3-(4-bromo-2-fluorophenyl)-1-cyclopentylpyrazole-4-carbonitrile
CID 90075771
3-(4-Bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
CID 123172540
3-(4-Bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
CID 123531099
5-Amino-3-(4-bromo-2-fluorophenyl)-1-piperidin-4-ylpyrazole-4-carbonitrile
CID 124023139
5-Amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
CID 126697575
5-Amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
CID 129247806
5-Amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile
CID 129247815

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile (CID 129247960) is 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)nn(C(C2CCOC2)C(F)(F)F)c1N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile?
The InChIKey is RCTKUFBCCOINRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N4O/c17-11-3-1-9(2-4-11)13-12(7-21)15(22)24(23-13)14(16(18,19)20)10-5-6-25-8-10/h1-4,10,14H,5-6,8,22H2.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile has a molecular weight of 415.21 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 129247960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).