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

C12H9ClFN3O — CID 18326234

IUPAC3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(-c2cc(O)c(Cl)cc2F)nn(C)c1C#N
InChIInChI=1S/C12H9ClFN3O/c1-6-10(5-15)17(2)16-12(6)7-3-11(18)8(13)4-9(7)14/h3-4,18H,1-2H3
InChIKeyKTEFJKAOQSYZST-UHFFFAOYSA-N
MW265.68 g/mol
LogP2.77
Rot. Bonds1

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

3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile (PubChem CID 18326234) has the molecular formula C12H9ClFN3O and a molecular weight of 265.68 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
PubChem CID18326234
Molecular FormulaC12H9ClFN3O
Molecular Weight265.68 g/mol
Exact Mass265.04
IUPAC Name3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(-c2cc(O)c(Cl)cc2F)nn(C)c1C#N
InChIInChI=1S/C12H9ClFN3O/c1-6-10(5-15)17(2)16-12(6)7-3-11(18)8(13)4-9(7)14/h3-4,18H,1-2H3
InChIKeyKTEFJKAOQSYZST-UHFFFAOYSA-N
XLogP2.77
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-3-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-difluoromethoxy-1-methylpyrazole
CID 11324880
4-Chloro-5-(4-chloro-2-fluoro-5-hydroxyphenyl)-2-methylpyrazole-3-carbonitrile
CID 10935025
4-Chloro-5-(4-chloro-6-fluoro-3-hydroxy-2-prop-2-enylphenyl)-2-methylpyrazole-3-carbonitrile
CID 11110185
4-Chloro-3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1-methyl-5-trifluoromethyl-1H-pyrazole
CID 11121024
4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15376505
2-(4-Chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 15456858
2-Chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)4-fluorophenol
CID 15456859
4-Chloro-5-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpyrazole-3-carbonitrile
CID 17877716
3-(4-chloro-2-fluoro-5-propargyloxyphenyl)-4-methyl-5-cyano-1-methyl-[1H]pyrazole
CID 18326243
3-(4-Chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
CID 18326248
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-4-chloro-5-trifluoromethyl-1H-pyrazole
CID 18615648
3-(4-Chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(methylthio)-1-methyl-[1H]-pyrazole
CID 18690740

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The IUPAC name of 3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile (CID 18326234) is 3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile is Cc1c(-c2cc(O)c(Cl)cc2F)nn(C)c1C#N.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The InChIKey is KTEFJKAOQSYZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O/c1-6-10(5-15)17(2)16-12(6)7-3-11(18)8(13)4-9(7)14/h3-4,18H,1-2H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile has a molecular weight of 265.68 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-hydroxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile is sourced from PubChem (CID 18326234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).