5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile

C17H16BrF3N4O — CID 129247815

IUPAC5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2CCC(O)(C(F)(F)F)CC2)c1N
InChIInChI=1S/C17H16BrF3N4O/c18-11-3-1-10(2-4-11)14-13(9-22)15(23)25(24-14)12-5-7-16(26,8-6-12)17(19,20)21/h1-4,12,26H,5-8,23H2
InChIKeyNMHYHBHNJJFFLN-UHFFFAOYSA-N
MW429.24 g/mol
LogP4.17
Rot. Bonds2

About 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile (PubChem CID 129247815) has the molecular formula C17H16BrF3N4O and a molecular weight of 429.24 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile
PubChem CID129247815
Molecular FormulaC17H16BrF3N4O
Molecular Weight429.24 g/mol
Exact Mass428.05
IUPAC Name5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2CCC(O)(C(F)(F)F)CC2)c1N
InChIInChI=1S/C17H16BrF3N4O/c18-11-3-1-10(2-4-11)14-13(9-22)15(23)25(24-14)12-5-7-16(26,8-6-12)17(19,20)21/h1-4,12,26H,5-8,23H2
InChIKeyNMHYHBHNJJFFLN-UHFFFAOYSA-N
XLogP4.17
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 54.17
H-Bond Donors ≤ 52
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-(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
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-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
CID 129247867
5-Amino-3-(4-bromophenyl)-1-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
CID 129247872
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile
CID 129247898
5-Amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile
CID 129247899
5-Amino-3-(4-bromophenyl)-1-[2-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonitrile
CID 129247925

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile (CID 129247815) is 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)nn(C2CCC(O)(C(F)(F)F)CC2)c1N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile?
The InChIKey is NMHYHBHNJJFFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4O/c18-11-3-1-10(2-4-11)14-13(9-22)15(23)25(24-14)12-5-7-16(26,8-6-12)17(19,20)21/h1-4,12,26H,5-8,23H2.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile has a molecular weight of 429.24 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 129247815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).