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

C22H18FN5O2 — CID 5292032

IUPAC5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(OCc2ccccc2F)cc1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C22H18FN5O2/c23-20-4-2-1-3-16(20)14-30-18-7-5-15(6-8-18)11-17(12-24)21-19(13-25)22(26)28(27-21)9-10-29/h1-8,11,29H,9-10,14,26H2/b17-11+
InChIKeyXYIPSFPMWYQVJY-GZTJUZNOSA-N
MW403.42 g/mol
LogP3.11
Rot. Bonds7

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

5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5292032) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5292032
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(OCc2ccccc2F)cc1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C22H18FN5O2/c23-20-4-2-1-3-16(20)14-30-18-7-5-15(6-8-18)11-17(12-24)21-19(13-25)22(26)28(27-21)9-10-29/h1-8,11,29H,9-10,14,26H2/b17-11+
InChIKeyXYIPSFPMWYQVJY-GZTJUZNOSA-N
XLogP3.11
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 970025
CID 970025
CID 5286877
CID 5286877
CID 5287076
CID 5287076
CID 5291683
CID 5291683
CID 5335038
CID 5335038
CID 45486826
CID 45486826
CID 45486860
CID 45486860
CID 5726516
CID 5726516
CID 5769357
CID 5769357
CID 45486864
CID 45486864
CID 5287098
CID 5287098
CID 5286135
CID 5286135

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5292032) is 5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1ccc(OCc2ccccc2F)cc1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is XYIPSFPMWYQVJY-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H18FN5O2/c23-20-4-2-1-3-16(20)14-30-18-7-5-15(6-8-18)11-17(12-24)21-19(13-25)22(26)28(27-21)9-10-29/h1-8,11,29H,9-10,14,26H2/b17-11+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 403.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5292032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).