5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole

C12H13ClN2 — CID 114988756

IUPAC5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole
SMILESCc1ccc(C(Cl)c2ccn[nH]2)cc1C
InChIInChI=1S/C12H13ClN2/c1-8-3-4-10(7-9(8)2)12(13)11-5-6-14-15-11/h3-7,12H,1-2H3,(H,14,15)
InChIKeyDLLGCISKVPPZJA-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.35
Rot. Bonds2

About 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole

5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole (PubChem CID 114988756) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole
PubChem CID114988756
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole
SMILESCc1ccc(C(Cl)c2ccn[nH]2)cc1C
InChIInChI=1S/C12H13ClN2/c1-8-3-4-10(7-9(8)2)12(13)11-5-6-14-15-11/h3-7,12H,1-2H3,(H,14,15)
InChIKeyDLLGCISKVPPZJA-UHFFFAOYSA-N
XLogP3.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole?
The IUPAC name of 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole (CID 114988756) is 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole.
What is the SMILES notation for 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole?
The canonical SMILES for 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole is Cc1ccc(C(Cl)c2ccn[nH]2)cc1C.
What is the InChIKey of 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole?
The InChIKey is DLLGCISKVPPZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-8-3-4-10(7-9(8)2)12(13)11-5-6-14-15-11/h3-7,12H,1-2H3,(H,14,15).
What are the key properties of 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole?
5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole has a molecular weight of 220.70 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole is sourced from PubChem (CID 114988756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).