5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C15H12BrN5O — CID 5337139

IUPAC5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C15H12BrN5O/c16-12-3-1-2-10(7-12)6-11(8-17)14-13(9-18)15(19)21(20-14)4-5-22/h1-3,6-7,22H,4-5,19H2/b11-6+
InChIKeyFKRJGVOUYVVUBM-IZZDOVSWSA-N
MW358.20 g/mol
LogP2.16
Rot. Bonds4

About 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5337139) has the molecular formula C15H12BrN5O and a molecular weight of 358.20 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5337139
Molecular FormulaC15H12BrN5O
Molecular Weight358.20 g/mol
Exact Mass357.02
IUPAC Name5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C15H12BrN5O/c16-12-3-1-2-10(7-12)6-11(8-17)14-13(9-18)15(19)21(20-14)4-5-22/h1-3,6-7,22H,4-5,19H2/b11-6+
InChIKeyFKRJGVOUYVVUBM-IZZDOVSWSA-N
XLogP2.16
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[(E)-2-[4-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5756028
5-amino-3-[(E)-1-cyano-2-phenylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5756334
5-amino-3-[(Z)-1-cyano-2-(2-fluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5286134
2-[5-amino-3-(4-bromophenyl)-1H-pyrazol-1-yl]ethan-1-ol
CID 43348918
5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5340099
5-amino-3-[2-(4-bromophenyl)-1-cyanovinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5285005
5-amino-3-[2-(3-chlorophenyl)-1-cyanovinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5289660
5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5286601
5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5289967
5-amino-3-[(Z)-1-cyano-2-(4-fluorophenyl)ethenyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5286390
3-{(1E)-1-cyano-2-[2-(trifluoromethyl)phenyl]vinyl}-5-amino-1-(2-hydroxyethyl) pyrazole-4-carbonitrile
CID 5756321
5-Amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
CID 71857475

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5337139) is 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1cccc(Br)c1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is FKRJGVOUYVVUBM-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H12BrN5O/c16-12-3-1-2-10(7-12)6-11(8-17)14-13(9-18)15(19)21(20-14)4-5-22/h1-3,6-7,22H,4-5,19H2/b11-6+.
What are the key properties of 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 358.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5337139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).