5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C18H18IN5O3 — CID 5286877

IUPAC5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(I)c1OC
InChIInChI=1S/C18H18IN5O3/c1-3-27-15-8-11(7-14(19)17(15)26-2)6-12(9-20)16-13(10-21)18(22)24(23-16)4-5-25/h6-8,25H,3-5,22H2,1-2H3/b12-6+
InChIKeyUNYVDPCAHQRPQZ-WUXMJOGZSA-N
MW479.28 g/mol
LogP2.41
Rot. Bonds7

About 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286877) has the molecular formula C18H18IN5O3 and a molecular weight of 479.28 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5286877
Molecular FormulaC18H18IN5O3
Molecular Weight479.28 g/mol
Exact Mass479.05
IUPAC Name5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(I)c1OC
InChIInChI=1S/C18H18IN5O3/c1-3-27-15-8-11(7-14(19)17(15)26-2)6-12(9-20)16-13(10-21)18(22)24(23-16)4-5-25/h6-8,25H,3-5,22H2,1-2H3/b12-6+
InChIKeyUNYVDPCAHQRPQZ-WUXMJOGZSA-N
XLogP2.41
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-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-(3,4,5-trimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5724809
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
2-[4-[[[5-(Dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol
CID 51105177
1-[[5-(Dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]-3-(3-methylphenoxy)propan-2-ol
CID 53541795
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)-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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286877) is 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is CCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(I)c1OC.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is UNYVDPCAHQRPQZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H18IN5O3/c1-3-27-15-8-11(7-14(19)17(15)26-2)6-12(9-20)16-13(10-21)18(22)24(23-16)4-5-25/h6-8,25H,3-5,22H2,1-2H3/b12-6+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-(3-ethoxy-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 479.28 g/mol, XLogP of 2.41, 7 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-5-iodo-4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).