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

C22H18ClN5O2 — CID 6115375

IUPAC5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccc(OCc2ccccc2Cl)c1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C22H18ClN5O2/c23-20-7-2-1-5-16(20)14-30-18-6-3-4-15(11-18)10-17(12-24)21-19(13-25)22(26)28(27-21)8-9-29/h1-7,10-11,29H,8-9,14,26H2/b17-10+
InChIKeyATVPNKZTOKISEU-LICLKQGHSA-N
MW419.87 g/mol
LogP3.63
Rot. Bonds7

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

5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 6115375) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID6115375
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccc(OCc2ccccc2Cl)c1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C22H18ClN5O2/c23-20-7-2-1-5-16(20)14-30-18-6-3-4-15(11-18)10-17(12-24)21-19(13-25)22(26)28(27-21)8-9-29/h1-7,10-11,29H,8-9,14,26H2/b17-10+
InChIKeyATVPNKZTOKISEU-LICLKQGHSA-N
XLogP3.63
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2856583
5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5287168
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-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5286691
5-amino-3-[(Z)-1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5286741
5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5286799

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 6115375) is 5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1cccc(OCc2ccccc2Cl)c1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is ATVPNKZTOKISEU-LICLKQGHSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-20-7-2-1-5-16(20)14-30-18-6-3-4-15(11-18)10-17(12-24)21-19(13-25)22(26)28(27-21)8-9-29/h1-7,10-11,29H,8-9,14,26H2/b17-10+.
What are the key properties of 5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 419.87 g/mol, XLogP of 3.63, 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)-2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 6115375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).