5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile

C17H19BrN4O — CID 129248126

IUPAC5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
SMILESCC(C1CCOCC1)n1nc(-c2ccc(Br)cc2)c(C#N)c1N
InChIInChI=1S/C17H19BrN4O/c1-11(12-6-8-23-9-7-12)22-17(20)15(10-19)16(21-22)13-2-4-14(18)5-3-13/h2-5,11-12H,6-9,20H2,1H3
InChIKeyKROYDSVUKNTMJJ-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.75
Rot. Bonds3

About 5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile (PubChem CID 129248126) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
PubChem CID129248126
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
SMILESCC(C1CCOCC1)n1nc(-c2ccc(Br)cc2)c(C#N)c1N
InChIInChI=1S/C17H19BrN4O/c1-11(12-6-8-23-9-7-12)22-17(20)15(10-19)16(21-22)13-2-4-14(18)5-3-13/h2-5,11-12H,6-9,20H2,1H3
InChIKeyKROYDSVUKNTMJJ-UHFFFAOYSA-N
XLogP3.75
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
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-hydroxypropan-2-yl)pyrazole-4-carbonitrile
CID 129248353
N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358593
5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
CID 129247919
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
5-amino-3-(4-bromophenyl)-1-(2,5-difluorophenyl)pyrazole-4-carbonitrile
CID 129248073
5-amino-3-(4-bromophenyl)-1-(3-fluorophenyl)pyrazole-4-carbonitrile
CID 129248129
5-amino-1-(1-cyclopropylethyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
CID 102796212
5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile
CID 166820648
5-amino-1-(1-cyclopropylethyl)-3-(1,4-diazepan-1-yl)pyrazole-4-carbonitrile
CID 102796207
3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid
CID 166732147

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile (CID 129248126) is 5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile is CC(C1CCOCC1)n1nc(-c2ccc(Br)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile?
The InChIKey is KROYDSVUKNTMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c1-11(12-6-8-23-9-7-12)22-17(20)15(10-19)16(21-22)13-2-4-14(18)5-3-13/h2-5,11-12H,6-9,20H2,1H3.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile has a molecular weight of 375.27 g/mol, XLogP of 3.75, 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-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 129248126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).