4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole

C15H19ClN2 — CID 82091044

IUPAC4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole
SMILESCc1nn(-c2ccccc2C(C)C)c(C)c1CCl
InChIInChI=1S/C15H19ClN2/c1-10(2)13-7-5-6-8-15(13)18-12(4)14(9-16)11(3)17-18/h5-8,10H,9H2,1-4H3
InChIKeyKNFFEIAWTCWIDL-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.35
Rot. Bonds3

About 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole

4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole (PubChem CID 82091044) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole
PubChem CID82091044
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole
SMILESCc1nn(-c2ccccc2C(C)C)c(C)c1CCl
InChIInChI=1S/C15H19ClN2/c1-10(2)13-7-5-6-8-15(13)18-12(4)14(9-16)11(3)17-18/h5-8,10H,9H2,1-4H3
InChIKeyKNFFEIAWTCWIDL-UHFFFAOYSA-N
XLogP4.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole (CID 82091044) is 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole is Cc1nn(-c2ccccc2C(C)C)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole?
The InChIKey is KNFFEIAWTCWIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-10(2)13-7-5-6-8-15(13)18-12(4)14(9-16)11(3)17-18/h5-8,10H,9H2,1-4H3.
What are the key properties of 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole?
4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole has a molecular weight of 262.78 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole is sourced from PubChem (CID 82091044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).