5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile

C14H13FN4O — CID 100763735

IUPAC5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
SMILESC=CCn1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C14H13FN4O/c1-2-7-19-13(17)12(8-16)14(18-19)20-9-10-3-5-11(15)6-4-10/h2-6H,1,7,9,17H2
InChIKeyFMYZLKJOSKDFRB-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.24
Rot. Bonds5

About 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile

5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile (PubChem CID 100763735) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
PubChem CID100763735
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
SMILESC=CCn1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C14H13FN4O/c1-2-7-19-13(17)12(8-16)14(18-19)20-9-10-3-5-11(15)6-4-10/h2-6H,1,7,9,17H2
InChIKeyFMYZLKJOSKDFRB-UHFFFAOYSA-N
XLogP2.24
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile (CID 100763735) is 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile is C=CCn1nc(OCc2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile?
The InChIKey is FMYZLKJOSKDFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-2-7-19-13(17)12(8-16)14(18-19)20-9-10-3-5-11(15)6-4-10/h2-6H,1,7,9,17H2.
What are the key properties of 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile?
5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile has a molecular weight of 272.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-fluorophenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile is sourced from PubChem (CID 100763735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).