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

C16H14BrN5O2 — CID 5286135

IUPAC5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(Br)cc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C16H14BrN5O2/c1-24-14-3-2-12(17)7-10(14)6-11(8-18)15-13(9-19)16(20)22(21-15)4-5-23/h2-3,6-7,23H,4-5,20H2,1H3/b11-6+
InChIKeyKUPFSFHWZWULPK-IZZDOVSWSA-N
MW388.23 g/mol
LogP2.16
Rot. Bonds5

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

5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286135) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5286135
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Name5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(Br)cc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C16H14BrN5O2/c1-24-14-3-2-12(17)7-10(14)6-11(8-18)15-13(9-19)16(20)22(21-15)4-5-23/h2-3,6-7,23H,4-5,20H2,1H3/b11-6+
InChIKeyKUPFSFHWZWULPK-IZZDOVSWSA-N
XLogP2.16
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286135) is 5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1ccc(Br)cc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is KUPFSFHWZWULPK-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H14BrN5O2/c1-24-14-3-2-12(17)7-10(14)6-11(8-18)15-13(9-19)16(20)22(21-15)4-5-23/h2-3,6-7,23H,4-5,20H2,1H3/b11-6+.
What are the key properties of 5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 388.23 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-(5-bromo-2-methoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).