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

C13H12ClN3O — CID 55243677

IUPAC5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(C)nn2C)c(Cl)c1
InChIInChI=1S/C13H12ClN3O/c1-8-4-5-12(11(14)6-8)18-13-10(7-15)9(2)16-17(13)3/h4-6H,1-3H3
InChIKeyXGBNSEPMMLIQIJ-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.35
Rot. Bonds2

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

5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 55243677) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID55243677
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(C)nn2C)c(Cl)c1
InChIInChI=1S/C13H12ClN3O/c1-8-4-5-12(11(14)6-8)18-13-10(7-15)9(2)16-17(13)3/h4-6H,1-3H3
InChIKeyXGBNSEPMMLIQIJ-UHFFFAOYSA-N
XLogP3.35
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dimethyl-5-phenoxypyrazole-4-carbonitrile
CID 682833
5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 3850056
4-[6-(2-Chloro-4-methoxy-phenoxy)hexyl]-1,3,5-trimethyl-pyrazole
CID 6482602
4-[5-(2-Chloro-4-methoxy-phenoxy)pentyl]-3,5-diethyl-1-methyl-pyrazole
CID 6482606
4-[6-(2-Chloro-4-methoxy-phenoxy)hexyl]-3,5-diethyl-1-methyl-pyrazole
CID 6482607
4-[7-(2-Chloro-4-methoxy-phenoxy)heptyl]-1,3,5-trimethyl-pyrazole
CID 6482609
3-Chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-benzonitrile
CID 45486877
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbonitrile
CID 3794537
5-(2-Chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde oxime
CID 13960170
4-Chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile
CID 18936026
4-Chloro-5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-2-methylpyrazole-3-carbonitrile
CID 18936031
4-Chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile
CID 22447033

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 55243677) is 5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1ccc(Oc2c(C#N)c(C)nn2C)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is XGBNSEPMMLIQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-8-4-5-12(11(14)6-8)18-13-10(7-15)9(2)16-17(13)3/h4-6H,1-3H3.
What are the key properties of 5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 261.71 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 55243677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).