5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C23H19ClFN5O3 — CID 5290575

About 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5290575) has the molecular formula C23H19ClFN5O3 and a molecular weight of 467.89 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• PubChem CID: 5290575
• Molecular Formula: C23H19ClFN5O3
• Molecular Weight: 467.89 g/mol
• Exact Mass: 467.12
• IUPAC Name: 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• SMILES: COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C23H19ClFN5O3/c1-32-21-10-14(5-6-20(21)33-13-17-18(24)3-2-4-19(17)25)9-15(11-26)22-16(12-27)23(28)30(29-22)7-8-31/h2-6,9-10,31H,7-8,13,28H2,1H3/b15-9+
• InChIKey: RNAZXTHHXUAGLE-OQLLNIDSSA-N
• XLogP: 3.77
• TPSA: 130.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.89
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5290575) is 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1c(F)cccc1Cl.

What is the InChIKey of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The InChIKey is RNAZXTHHXUAGLE-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H19ClFN5O3/c1-32-21-10-14(5-6-20(21)33-13-17-18(24)3-2-4-19(17)25)9-15(11-26)22-16(12-27)23(28)30(29-22)7-8-31/h2-6,9-10,31H,7-8,13,28H2,1H3/b15-9+.

What are the key properties of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 467.89 g/mol, XLogP of 3.77, 8 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-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5290575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).