3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole

C19H19ClN2O — CID 157331520

IUPAC3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole
SMILESCC1=NN=C(CCc2c(Cl)cccc2Oc2ccc(C)cc2)C1
InChIInChI=1S/C19H19ClN2O/c1-13-6-9-16(10-7-13)23-19-5-3-4-18(20)17(19)11-8-15-12-14(2)21-22-15/h3-7,9-10H,8,11-12H2,1-2H3
InChIKeyMLDMYEAIZTVHJQ-UHFFFAOYSA-N
MW326.83 g/mol
LogP5.59
Rot. Bonds5

About 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole

3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole (PubChem CID 157331520) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole.

Molecular Properties

Compound Name3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole
PubChem CID157331520
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole
SMILESCC1=NN=C(CCc2c(Cl)cccc2Oc2ccc(C)cc2)C1
InChIInChI=1S/C19H19ClN2O/c1-13-6-9-16(10-7-13)23-19-5-3-4-18(20)17(19)11-8-15-12-14(2)21-22-15/h3-7,9-10H,8,11-12H2,1-2H3
InChIKeyMLDMYEAIZTVHJQ-UHFFFAOYSA-N
XLogP5.59
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.83
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole?
The IUPAC name of 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole (CID 157331520) is 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole.
What is the SMILES notation for 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole?
The canonical SMILES for 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole is CC1=NN=C(CCc2c(Cl)cccc2Oc2ccc(C)cc2)C1.
What is the InChIKey of 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole?
The InChIKey is MLDMYEAIZTVHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-13-6-9-16(10-7-13)23-19-5-3-4-18(20)17(19)11-8-15-12-14(2)21-22-15/h3-7,9-10H,8,11-12H2,1-2H3.
What are the key properties of 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole?
3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole has a molecular weight of 326.83 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-6-(4-methylphenoxy)phenyl]ethyl]-5-methyl-4H-pyrazole is sourced from PubChem (CID 157331520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).