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

C22H17Cl2N5O2 — CID 5286799

IUPAC5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C22H17Cl2N5O2/c23-17-4-3-15(20(24)10-17)13-31-18-5-1-14(2-6-18)9-16(11-25)21-19(12-26)22(27)29(28-21)7-8-30/h1-6,9-10,30H,7-8,13,27H2/b16-9+
InChIKeyDTSCKBLSNNYJOA-CXUHLZMHSA-N
MW454.32 g/mol
LogP4.28
Rot. Bonds7

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

5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286799) has the molecular formula C22H17Cl2N5O2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5286799
Molecular FormulaC22H17Cl2N5O2
Molecular Weight454.32 g/mol
Exact Mass453.08
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C22H17Cl2N5O2/c23-17-4-3-15(20(24)10-17)13-31-18-5-1-14(2-6-18)9-16(11-25)21-19(12-26)22(27)29(28-21)7-8-30/h1-6,9-10,30H,7-8,13,27H2/b16-9+
InChIKeyDTSCKBLSNNYJOA-CXUHLZMHSA-N
XLogP4.28
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.28
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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Related Compounds

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
Cambridge id 5800130
CID 5726516
4-[3-[[1-[(2-Chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 53363515
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)-1-cyano-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5290569
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-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287155
5-amino-3-(2-{4-[(2-chloro-6-fluorobenzyl)oxy]phenyl}-1-cyanovinyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5287080
5-amino-3-[(Z)-1-cyano-2-{4-[(2-fluorobenzyl)oxy]phenyl}ethenyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5292032
5-amino-3-(1-cyano-2-{3-ethoxy-4-[(2-fluorobenzyl)oxy]phenyl}vinyl)-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5726528
5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286208

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286799) is 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is DTSCKBLSNNYJOA-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H17Cl2N5O2/c23-17-4-3-15(20(24)10-17)13-31-18-5-1-14(2-6-18)9-16(11-25)21-19(12-26)22(27)29(28-21)7-8-30/h1-6,9-10,30H,7-8,13,27H2/b16-9+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 454.32 g/mol, XLogP of 4.28, 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-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).