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

C24H22ClN5O3 — CID 5290596

IUPAC5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN5O3/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+
InChIKeyKSTUEVVKJFBSFK-WOJGMQOQSA-N
MW463.93 g/mol
LogP4.02
Rot. Bonds9

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

5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5290596) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5290596
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN5O3/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+
InChIKeyKSTUEVVKJFBSFK-WOJGMQOQSA-N
XLogP4.02
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5290596) is 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is CCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is KSTUEVVKJFBSFK-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H22ClN5O3/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)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 463.93 g/mol, XLogP of 4.02, 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)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5290596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).