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

C24H22FN5O3 — CID 5290569

IUPAC5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H22FN5O3/c1-2-32-22-12-17(5-8-21(22)33-15-16-3-6-19(25)7-4-16)11-18(13-26)23-20(14-27)24(28)30(29-23)9-10-31/h3-8,11-12,31H,2,9-10,15,28H2,1H3/b18-11+
InChIKeyLHKWJOKUWLKUSU-WOJGMQOQSA-N
MW447.47 g/mol
LogP3.51
Rot. Bonds9

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

5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5290569) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5290569
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H22FN5O3/c1-2-32-22-12-17(5-8-21(22)33-15-16-3-6-19(25)7-4-16)11-18(13-26)23-20(14-27)24(28)30(29-23)9-10-31/h3-8,11-12,31H,2,9-10,15,28H2,1H3/b18-11+
InChIKeyLHKWJOKUWLKUSU-WOJGMQOQSA-N
XLogP3.51
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.51
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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Related Compounds

5-amino-3-[(Z)-1-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5724809
5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5286877
5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287076
5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5335038
5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5286802
Cambridge id 5800130
CID 5726516
2-[4-[[[5-(Dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol
CID 51105177
5-amino-3-[2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanovinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5286779
5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5286853
5-Amino-3-[(1Z)-2-{3-[(2-chlorophenyl)methoxy]phenyl}-1-cyanoeth-1-EN-1-YL]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 6115375
5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5290575
5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5286691

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5290569) is 5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is CCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is LHKWJOKUWLKUSU-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-2-32-22-12-17(5-8-21(22)33-15-16-3-6-19(25)7-4-16)11-18(13-26)23-20(14-27)24(28)30(29-23)9-10-31/h3-8,11-12,31H,2,9-10,15,28H2,1H3/b18-11+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 447.47 g/mol, XLogP of 3.51, 9 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-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5290569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).