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

C12H13ClN2 — CID 114988755

IUPAC4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole
SMILESCc1ccc(C(Cl)c2cn[nH]c2)cc1C
InChIInChI=1S/C12H13ClN2/c1-8-3-4-10(5-9(8)2)12(13)11-6-14-15-7-11/h3-7,12H,1-2H3,(H,14,15)
InChIKeyLALPOWGBUZDLMN-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.35
Rot. Bonds2

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

4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole (PubChem CID 114988755) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole
PubChem CID114988755
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole
SMILESCc1ccc(C(Cl)c2cn[nH]c2)cc1C
InChIInChI=1S/C12H13ClN2/c1-8-3-4-10(5-9(8)2)12(13)11-6-14-15-7-11/h3-7,12H,1-2H3,(H,14,15)
InChIKeyLALPOWGBUZDLMN-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'}

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Related Compounds

1-(3,4-dimethylphenyl)-N-methyl-1-(1H-pyrazol-4-yl)methanamine
CID 82237918
4-[chloro-(3,4-difluorophenyl)methyl]-1H-pyrazole
CID 114990648
4-[chloro-(4-iodophenyl)methyl]-1,2-dimethylbenzene
CID 63427367
1-[chloro-(3,4-dimethylphenyl)methyl]-3,5-dimethylbenzene
CID 63430827
4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene
CID 63427206
5-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole
CID 114988756
1-[chloro-(3,4-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429571
1-chloro-4-[chloro-(3,4-dimethylphenyl)methyl]-2-fluorobenzene
CID 107991387
2-chloro-1-[chloro-(3,4-dimethylphenyl)methyl]-4-methylbenzene
CID 106862844
4-(1-chloro-2-methylpropyl)-1,2-dimethylbenzene
CID 63427495
3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran
CID 65152086
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole?
The IUPAC name of 4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole (CID 114988755) is 4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole.
What is the SMILES notation for 4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole?
The canonical SMILES for 4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole is Cc1ccc(C(Cl)c2cn[nH]c2)cc1C.
What is the InChIKey of 4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole?
The InChIKey is LALPOWGBUZDLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-8-3-4-10(5-9(8)2)12(13)11-6-14-15-7-11/h3-7,12H,1-2H3,(H,14,15).
What are the key properties of 4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole?
4-[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 4-[chloro-(3,4-dimethylphenyl)methyl]-1H-pyrazole is sourced from PubChem (CID 114988755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).