3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile

C15H11ClFN3O — CID 18326243

IUPAC3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESC#CCOc1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C15H11ClFN3O/c1-4-5-21-14-6-10(12(17)7-11(14)16)15-9(2)13(8-18)20(3)19-15/h1,6-7H,5H2,2-3H3
InChIKeyNRKDFJPHAVEWMZ-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.07
Rot. Bonds3

About 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile

3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile (PubChem CID 18326243) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
PubChem CID18326243
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESC#CCOc1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C15H11ClFN3O/c1-4-5-21-14-6-10(12(17)7-11(14)16)15-9(2)13(8-18)20(3)19-15/h1,6-7H,5H2,2-3H3
InChIKeyNRKDFJPHAVEWMZ-UHFFFAOYSA-N
XLogP3.07
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyraflufen-ethyl
CID 182951
4-Chloro-3-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-difluoromethoxy-1-methylpyrazole
CID 11324880
4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
4-Chloro-5-(4-chloro-2-fluoro-5-hydroxyphenyl)-2-methylpyrazole-3-carbonitrile
CID 10935025
4-Chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11407189
3-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11439056
4-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-chromen-5-yl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 11523546
4-Bromo-3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 15278578
3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278580
4-chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278581
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 15390078
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-5-trifluoromethyl-1H-pyrazole
CID 15525676

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile (CID 18326243) is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile is C#CCOc1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The InChIKey is NRKDFJPHAVEWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c1-4-5-21-14-6-10(12(17)7-11(14)16)15-9(2)13(8-18)20(3)19-15/h1,6-7H,5H2,2-3H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile has a molecular weight of 303.72 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile is sourced from PubChem (CID 18326243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).