5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C19H22N6O — CID 5289967

IUPAC5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1
InChIInChI=1S/C19H22N6O/c1-3-24(4-2)16-7-5-14(6-8-16)11-15(12-20)18-17(13-21)19(22)25(23-18)9-10-26/h5-8,11,26H,3-4,9-10,22H2,1-2H3/b15-11+
InChIKeyORIVGLYKFWDKCR-RVDMUPIBSA-N
MW350.43 g/mol
LogP2.24
Rot. Bonds7

About 5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5289967) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5289967
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1
InChIInChI=1S/C19H22N6O/c1-3-24(4-2)16-7-5-14(6-8-16)11-15(12-20)18-17(13-21)19(22)25(23-18)9-10-26/h5-8,11,26H,3-4,9-10,22H2,1-2H3/b15-11+
InChIKeyORIVGLYKFWDKCR-RVDMUPIBSA-N
XLogP2.24
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5289967) is 5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is CCN(CC)c1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is ORIVGLYKFWDKCR-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H22N6O/c1-3-24(4-2)16-7-5-14(6-8-16)11-15(12-20)18-17(13-21)19(22)25(23-18)9-10-26/h5-8,11,26H,3-4,9-10,22H2,1-2H3/b15-11+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 350.43 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5289967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).