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

C18H19N5O3 — CID 2856527

IUPAC5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1ccc(C=C(C#N)c2nn(CCO)c(N)c2C#N)cc1OC
InChIInChI=1S/C18H19N5O3/c1-3-26-15-5-4-12(9-16(15)25-2)8-13(10-19)17-14(11-20)18(21)23(22-17)6-7-24/h4-5,8-9,24H,3,6-7,21H2,1-2H3
InChIKeyHAAYDEZBBHNLPL-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.80
Rot. Bonds7

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

5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 2856527) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID2856527
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1ccc(C=C(C#N)c2nn(CCO)c(N)c2C#N)cc1OC
InChIInChI=1S/C18H19N5O3/c1-3-26-15-5-4-12(9-16(15)25-2)8-13(10-19)17-14(11-20)18(21)23(22-17)6-7-24/h4-5,8-9,24H,3,6-7,21H2,1-2H3
InChIKeyHAAYDEZBBHNLPL-UHFFFAOYSA-N
XLogP1.80
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.80
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-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287378
5-amino-3-[1-cyano-2-(4-ethoxy-3-iodo-5-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3111511
5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3111465
5-amino-3-[(E)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 92885692
5-amino-3-[1-cyano-2-[3-methoxy-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 4291169
5-amino-3-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 92885646
5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2872404
5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 68707523
5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 73449617
2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile
CID 3147806
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 4041623

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 2856527) is 5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is CCOc1ccc(C=C(C#N)c2nn(CCO)c(N)c2C#N)cc1OC.
What is the InChIKey of 5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is HAAYDEZBBHNLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-3-26-15-5-4-12(9-16(15)25-2)8-13(10-19)17-14(11-20)18(21)23(22-17)6-7-24/h4-5,8-9,24H,3,6-7,21H2,1-2H3.
What are the key properties of 5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 353.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2856527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).