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

C26H17ClFN5O — CID 5287080

IUPAC5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(OCc2c(F)cccc2Cl)cc1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C26H17ClFN5O/c27-23-7-4-8-24(28)22(23)16-34-20-11-9-17(10-12-20)13-18(14-29)25-21(15-30)26(31)33(32-25)19-5-2-1-3-6-19/h1-13H,16,31H2/b18-13+
InChIKeyFJXGJVFCXXAMGY-QGOAFFKASA-N
MW469.91 g/mol
LogP5.76
Rot. Bonds6

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

5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5287080) has the molecular formula C26H17ClFN5O and a molecular weight of 469.91 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5287080
Molecular FormulaC26H17ClFN5O
Molecular Weight469.91 g/mol
Exact Mass469.11
IUPAC Name5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(OCc2c(F)cccc2Cl)cc1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C26H17ClFN5O/c27-23-7-4-8-24(28)22(23)16-34-20-11-9-17(10-12-20)13-18(14-29)25-21(15-30)26(31)33(32-25)19-5-2-1-3-6-19/h1-13H,16,31H2/b18-13+
InChIKeyFJXGJVFCXXAMGY-QGOAFFKASA-N
XLogP5.76
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.91
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5287080) is 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1ccc(OCc2c(F)cccc2Cl)cc1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is FJXGJVFCXXAMGY-QGOAFFKASA-N. The full InChI is InChI=1S/C26H17ClFN5O/c27-23-7-4-8-24(28)22(23)16-34-20-11-9-17(10-12-20)13-18(14-29)25-21(15-30)26(31)33(32-25)19-5-2-1-3-6-19/h1-13H,16,31H2/b18-13+.
What are the key properties of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 469.91 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5287080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).