1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile

C12H9ClFN3O2 — CID 139836370

IUPAC1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile
SMILESCOc1cc(-n2nc(C)c(O)c2C#N)c(F)cc1Cl
InChIInChI=1S/C12H9ClFN3O2/c1-6-12(18)10(5-15)17(16-6)9-4-11(19-2)7(13)3-8(9)14/h3-4,18H,1-2H3
InChIKeyYCAFDDXGFASPCC-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.56
Rot. Bonds2

About 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile

1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile (PubChem CID 139836370) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile
PubChem CID139836370
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC Name1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile
SMILESCOc1cc(-n2nc(C)c(O)c2C#N)c(F)cc1Cl
InChIInChI=1S/C12H9ClFN3O2/c1-6-12(18)10(5-15)17(16-6)9-4-11(19-2)7(13)3-8(9)14/h3-4,18H,1-2H3
InChIKeyYCAFDDXGFASPCC-UHFFFAOYSA-N
XLogP2.56
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide
CID 139836354
4-chloro-2-fluoro-5-methoxyphenol
CID 91801475
2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile
CID 19875204
5-chloro-2-fluoro-4-methoxyphenol
CID 84655771
5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile
CID 11043685
2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-6-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 10926600
1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole
CID 57219616
[2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate
CID 14255749
1-chloro-5-fluoro-4-iodo-2-methoxybenzene
CID 22625607
2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 68967000
3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
CID 14695619
1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 22160197

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile?
The IUPAC name of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile (CID 139836370) is 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile is COc1cc(-n2nc(C)c(O)c2C#N)c(F)cc1Cl.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile?
The InChIKey is YCAFDDXGFASPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c1-6-12(18)10(5-15)17(16-6)9-4-11(19-2)7(13)3-8(9)14/h3-4,18H,1-2H3.
What are the key properties of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile?
1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile has a molecular weight of 281.67 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 139836370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).