5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

C26H18FN5O — CID 5290570

IUPAC5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccc(OCc2ccccc2F)c1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C26H18FN5O/c27-24-12-5-4-8-19(24)17-33-22-11-6-7-18(14-22)13-20(15-28)25-23(16-29)26(30)32(31-25)21-9-2-1-3-10-21/h1-14H,17,30H2/b20-13+
InChIKeyVOTJWFDFKFBRKE-DEDYPNTBSA-N
MW435.46 g/mol
LogP5.11
Rot. Bonds6

About 5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5290570) has the molecular formula C26H18FN5O and a molecular weight of 435.46 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5290570
Molecular FormulaC26H18FN5O
Molecular Weight435.46 g/mol
Exact Mass435.15
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccc(OCc2ccccc2F)c1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C26H18FN5O/c27-24-12-5-4-8-19(24)17-33-22-11-6-7-18(14-22)13-20(15-28)25-23(16-29)26(30)32(31-25)21-9-2-1-3-10-21/h1-14H,17,30H2/b20-13+
InChIKeyVOTJWFDFKFBRKE-DEDYPNTBSA-N
XLogP5.11
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 55.11
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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Related Compounds

4-(4-methoxyphenyl)-3-methyl-1-phenyl-1H-pyrazol-5-amine
CID 970459
N-[3-(2-fluorophenyl)-1-phenyl-1H-pyrazol-5-yl]-2-(3-methylphenoxy)acetamide
CID 16030773
5-amino-3-{(Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5290885
1-(1,3-Diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
CID 2811282
5-amino-3-[1-cyano-2-(2-methoxyphenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5287070
3-(3-methoxyphenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
CID 16228238
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
CID 162667400
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
CID 4535462
3-(4-Fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-amine
CID 4638289
3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 11543518
5-(4-methoxyanilino)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
CID 849370
5-amino-3-(1-cyano-2-{3-methoxy-4-[(4-methylbenzyl)oxy]phenyl}vinyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5287090

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5290570) is 5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1cccc(OCc2ccccc2F)c1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is VOTJWFDFKFBRKE-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H18FN5O/c27-24-12-5-4-8-19(24)17-33-22-11-6-7-18(14-22)13-20(15-28)25-23(16-29)26(30)32(31-25)21-9-2-1-3-10-21/h1-14H,17,30H2/b20-13+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 435.46 g/mol, XLogP of 5.11, 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)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5290570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).