5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile

C17H19BrN4O — CID 126697535

IUPAC5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile
SMILESCC1(O)CCC(n2nc(-c3ccc(Br)cc3)c(C#N)c2N)CC1
InChIInChI=1S/C17H19BrN4O/c1-17(23)8-6-13(7-9-17)22-16(20)14(10-19)15(21-22)11-2-4-12(18)5-3-11/h2-5,13,23H,6-9,20H2,1H3
InChIKeyFGPVOZNGYUNZJD-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.63
Rot. Bonds2

About 5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile (PubChem CID 126697535) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile
PubChem CID126697535
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile
SMILESCC1(O)CCC(n2nc(-c3ccc(Br)cc3)c(C#N)c2N)CC1
InChIInChI=1S/C17H19BrN4O/c1-17(23)8-6-13(7-9-17)22-16(20)14(10-19)15(21-22)11-2-4-12(18)5-3-11/h2-5,13,23H,6-9,20H2,1H3
InChIKeyFGPVOZNGYUNZJD-UHFFFAOYSA-N
XLogP3.63
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.63
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-[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
5-Amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
CID 126697575
5-Amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile
CID 129247815
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile
CID 129247898
5-Amino-3-(4-bromophenyl)-1-[2-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonitrile
CID 129247925
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 129247931
5-Amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxolan-3-yl)ethyl]pyrazole-4-carbonitrile
CID 129247960

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile (CID 126697535) is 5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile is CC1(O)CCC(n2nc(-c3ccc(Br)cc3)c(C#N)c2N)CC1.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile?
The InChIKey is FGPVOZNGYUNZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c1-17(23)8-6-13(7-9-17)22-16(20)14(10-19)15(21-22)11-2-4-12(18)5-3-11/h2-5,13,23H,6-9,20H2,1H3.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carbonitrile has a molecular weight of 375.27 g/mol, XLogP of 3.63, 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-methylcyclohexyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 126697535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).