1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole

C12H13ClN2 — CID 799751

IUPAC1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C12H13ClN2/c1-8-4-5-11(7-12(8)13)15-10(3)6-9(2)14-15/h4-7H,1-3H3
InChIKeyLECUQHBXEKGXHI-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.45
Rot. Bonds1

About 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole

1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole (PubChem CID 799751) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole
PubChem CID799751
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C12H13ClN2/c1-8-4-5-11(7-12(8)13)15-10(3)6-9(2)14-15/h4-7H,1-3H3
InChIKeyLECUQHBXEKGXHI-UHFFFAOYSA-N
XLogP3.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole (CID 799751) is 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole is Cc1cc(C)n(-c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole?
The InChIKey is LECUQHBXEKGXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-8-4-5-11(7-12(8)13)15-10(3)6-9(2)14-15/h4-7H,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole?
1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole has a molecular weight of 220.70 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 799751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).