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

C24H23N5O3 — CID 5287155

IUPAC5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C24H23N5O3/c1-16-3-5-17(6-4-16)15-32-21-8-7-18(12-22(21)31-2)11-19(13-25)23-20(14-26)24(27)29(28-23)9-10-30/h3-8,11-12,30H,9-10,15,27H2,1-2H3/b19-11+
InChIKeySPGDQNJUKTWGDD-YBFXNURJSA-N
MW429.48 g/mol
LogP3.29
Rot. Bonds8

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

5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5287155) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5287155
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C24H23N5O3/c1-16-3-5-17(6-4-16)15-32-21-8-7-18(12-22(21)31-2)11-19(13-25)23-20(14-26)24(27)29(28-23)9-10-30/h3-8,11-12,30H,9-10,15,27H2,1-2H3/b19-11+
InChIKeySPGDQNJUKTWGDD-YBFXNURJSA-N
XLogP3.29
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5287155) is 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is SPGDQNJUKTWGDD-YBFXNURJSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-16-3-5-17(6-4-16)15-32-21-8-7-18(12-22(21)31-2)11-19(13-25)23-20(14-26)24(27)29(28-23)9-10-30/h3-8,11-12,30H,9-10,15,27H2,1-2H3/b19-11+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 429.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5287155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).