5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile

C12H9ClFN3O — CID 11043685

IUPAC5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile
SMILESCOc1cc(-c2[nH]nc(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C12H9ClFN3O/c1-6-10(5-15)16-17-12(6)7-3-11(18-2)8(13)4-9(7)14/h3-4H,1-2H3,(H,16,17)
InChIKeyOSOCILLHHLHYAB-UHFFFAOYSA-N
MW265.68 g/mol
LogP3.06
Rot. Bonds2

About 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile

5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile (PubChem CID 11043685) has the molecular formula C12H9ClFN3O and a molecular weight of 265.68 g/mol. Its IUPAC name is 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile
PubChem CID11043685
Molecular FormulaC12H9ClFN3O
Molecular Weight265.68 g/mol
Exact Mass265.04
IUPAC Name5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile
SMILESCOc1cc(-c2[nH]nc(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C12H9ClFN3O/c1-6-10(5-15)16-17-12(6)7-3-11(18-2)8(13)4-9(7)14/h3-4H,1-2H3,(H,16,17)
InChIKeyOSOCILLHHLHYAB-UHFFFAOYSA-N
XLogP3.06
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-(4-chloro-2-fluoro-5-methoxyphenyl)-3-(difluoromethoxy)-1H-pyrazole
CID 101126842
5-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methyl-1H-imidazole
CID 67853105
5-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-fluoropyridine
CID 18466521
4-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(difluoromethyl)-2-methylimidazole
CID 19959928
1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile
CID 139836370
4-chloro-2-fluoro-5-methoxyphenol
CID 91801475
1-chloro-5-fluoro-4-iodo-2-methoxybenzene
CID 22625607
5-chloro-3-methoxy-6-(4-methylphenyl)pyridine-2-carbonitrile
CID 144996820
6-chloro-3-iodo-5-methoxy-2H-indazole
CID 163409897
methyl 4-acetamido-3-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)pyridine-2-carboxylate
CID 68600593
5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile
CID 170147558
4-amino-3-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)pyridine-2-carboxylic acid
CID 67420302

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile (CID 11043685) is 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile is COc1cc(-c2[nH]nc(C#N)c2C)c(F)cc1Cl.
What is the InChIKey of 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile?
The InChIKey is OSOCILLHHLHYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O/c1-6-10(5-15)16-17-12(6)7-3-11(18-2)8(13)4-9(7)14/h3-4H,1-2H3,(H,16,17).
What are the key properties of 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile?
5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile has a molecular weight of 265.68 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 11043685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).