5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile

C13H10ClF2N3O — CID 107958516

IUPAC5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
SMILESCCOc1ccc(-n2nc(C(F)F)c(C#N)c2Cl)cc1
InChIInChI=1S/C13H10ClF2N3O/c1-2-20-9-5-3-8(4-6-9)19-12(14)10(7-17)11(18-19)13(15)16/h3-6,13H,2H2,1H3
InChIKeyFWSGIYDBUFFLOD-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.73
Rot. Bonds4

About 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile

5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile (PubChem CID 107958516) has the molecular formula C13H10ClF2N3O and a molecular weight of 297.69 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
PubChem CID107958516
Molecular FormulaC13H10ClF2N3O
Molecular Weight297.69 g/mol
Exact Mass297.05
IUPAC Name5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
SMILESCCOc1ccc(-n2nc(C(F)F)c(C#N)c2Cl)cc1
InChIInChI=1S/C13H10ClF2N3O/c1-2-20-9-5-3-8(4-6-9)19-12(14)10(7-17)11(18-19)13(15)16/h3-6,13H,2H2,1H3
InChIKeyFWSGIYDBUFFLOD-UHFFFAOYSA-N
XLogP3.73
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 63789314
5-chloro-1-(4-ethoxyphenyl)-3-ethylpyrazole-4-carbonitrile
CID 107958515
1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 55237134
5-chloro-1-(3,4-dichlorophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 55237712
5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
CID 79149404
5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbonitrile
CID 55237518
5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile
CID 63789860
5-chloro-1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile
CID 63787921
3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 163213032
5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbonitrile
CID 63789510
1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 104508930
5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 63789495

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile (CID 107958516) is 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile is CCOc1ccc(-n2nc(C(F)F)c(C#N)c2Cl)cc1.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
The InChIKey is FWSGIYDBUFFLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O/c1-2-20-9-5-3-8(4-6-9)19-12(14)10(7-17)11(18-19)13(15)16/h3-6,13H,2H2,1H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile has a molecular weight of 297.69 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 107958516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).