(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile

C14H11BrFN3O — CID 169227332

IUPAC(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(F)cc(/C(C#N)=C/c2c(Br)cnn2C)c1
InChIInChI=1S/C14H11BrFN3O/c1-19-14(13(15)8-18-19)5-10(7-17)9-3-11(16)6-12(4-9)20-2/h3-6,8H,1-2H3/b10-5+
InChIKeyWLCAAZFMXMTOAX-BJMVGYQFSA-N
MW336.16 g/mol
LogP3.39
Rot. Bonds3

About (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile

(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile (PubChem CID 169227332) has the molecular formula C14H11BrFN3O and a molecular weight of 336.16 g/mol. Its IUPAC name is (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile
PubChem CID169227332
Molecular FormulaC14H11BrFN3O
Molecular Weight336.16 g/mol
Exact Mass335.01
IUPAC Name(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(F)cc(/C(C#N)=C/c2c(Br)cnn2C)c1
InChIInChI=1S/C14H11BrFN3O/c1-19-14(13(15)8-18-19)5-10(7-17)9-3-11(16)6-12(4-9)20-2/h3-6,8H,1-2H3/b10-5+
InChIKeyWLCAAZFMXMTOAX-BJMVGYQFSA-N
XLogP3.39
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile (CID 169227332) is (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile is COc1cc(F)cc(/C(C#N)=C/c2c(Br)cnn2C)c1.
What is the InChIKey of (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile?
The InChIKey is WLCAAZFMXMTOAX-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H11BrFN3O/c1-19-14(13(15)8-18-19)5-10(7-17)9-3-11(16)6-12(4-9)20-2/h3-6,8H,1-2H3/b10-5+.
What are the key properties of (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile?
(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile has a molecular weight of 336.16 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 169227332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).