5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile

C13H13BrN4O — CID 129248353

IUPAC5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(CO)n1nc(-c2ccc(Br)cc2)c(C#N)c1N
InChIInChI=1S/C13H13BrN4O/c1-8(7-19)18-13(16)11(6-15)12(17-18)9-2-4-10(14)5-3-9/h2-5,8,19H,7,16H2,1H3
InChIKeyNMMIMJUEBDHWDB-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.32
Rot. Bonds3

About 5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile (PubChem CID 129248353) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile
PubChem CID129248353
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(CO)n1nc(-c2ccc(Br)cc2)c(C#N)c1N
InChIInChI=1S/C13H13BrN4O/c1-8(7-19)18-13(16)11(6-15)12(17-18)9-2-4-10(14)5-3-9/h2-5,8,19H,7,16H2,1H3
InChIKeyNMMIMJUEBDHWDB-UHFFFAOYSA-N
XLogP2.32
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile
CID 162485697
5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
CID 129248126
5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile
CID 90075770
2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid
CID 162485531
lithium 2-[5-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2-pyridinyl]acetate
CID 164765566
5-amino-3-(4-bromophenyl)-1-(3-fluorophenyl)pyrazole-4-carbonitrile
CID 129248129
5-amino-3-(4-bromophenyl)-1-(2,5-difluorophenyl)pyrazole-4-carbonitrile
CID 129248073
N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358824
5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile
CID 170553221
3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile
CID 39096288
3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 102826270
2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]acetamide
CID 163292153

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile (CID 129248353) is 5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile is CC(CO)n1nc(-c2ccc(Br)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile?
The InChIKey is NMMIMJUEBDHWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-8(7-19)18-13(16)11(6-15)12(17-18)9-2-4-10(14)5-3-9/h2-5,8,19H,7,16H2,1H3.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile has a molecular weight of 321.18 g/mol, XLogP of 2.32, 3 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-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129248353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).