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

C15H12ClN5O — CID 5286601

IUPAC5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C15H12ClN5O/c16-12-3-1-10(2-4-12)7-11(8-17)14-13(9-18)15(19)21(20-14)5-6-22/h1-4,7,22H,5-6,19H2/b11-7+
InChIKeyDBYXNUUXTMXKIT-YRNVUSSQSA-N
MW313.75 g/mol
LogP2.05
Rot. Bonds4

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

5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286601) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5286601
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C15H12ClN5O/c16-12-3-1-10(2-4-12)7-11(8-17)14-13(9-18)15(19)21(20-14)5-6-22/h1-4,7,22H,5-6,19H2/b11-7+
InChIKeyDBYXNUUXTMXKIT-YRNVUSSQSA-N
XLogP2.05
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286601) is 5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1ccc(Cl)cc1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is DBYXNUUXTMXKIT-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H12ClN5O/c16-12-3-1-10(2-4-12)7-11(8-17)14-13(9-18)15(19)21(20-14)5-6-22/h1-4,7,22H,5-6,19H2/b11-7+.
What are the key properties of 5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 313.75 g/mol, XLogP of 2.05, 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-(4-chlorophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).