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

C27H19ClFN5O2 — CID 4041623

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

5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 4041623) has the molecular formula C27H19ClFN5O2 and a molecular weight of 499.93 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 4041623
• Molecular Formula: C27H19ClFN5O2
• Molecular Weight: 499.93 g/mol
• Exact Mass: 499.12
• IUPAC Name: 5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: COc1cc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C27H19ClFN5O2/c1-35-25-13-17(10-11-24(25)36-16-21-22(28)8-5-9-23(21)29)12-18(14-30)26-20(15-31)27(32)34(33-26)19-6-3-2-4-7-19/h2-13H,16,32H2,1H3
• InChIKey: UUNORKXLYNUXEE-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.93
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 4041623) is 5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

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

The canonical SMILES for 5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is COc1cc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1c(F)cccc1Cl.

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

The InChIKey is UUNORKXLYNUXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN5O2/c1-35-25-13-17(10-11-24(25)36-16-21-22(28)8-5-9-23(21)29)12-18(14-30)26-20(15-31)27(32)34(33-26)19-6-3-2-4-7-19/h2-13H,16,32H2,1H3.

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

5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 499.93 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 4041623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).