5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole

C12H20Cl2N2 — CID 79448244

IUPAC5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole
SMILESCc1cc(CC(CCl)(CCl)C(C)C)n(C)n1
InChIInChI=1S/C12H20Cl2N2/c1-9(2)12(7-13,8-14)6-11-5-10(3)15-16(11)4/h5,9H,6-8H2,1-4H3
InChIKeyDZCLMABUKCQAOH-UHFFFAOYSA-N
MW263.21 g/mol
LogP3.39
Rot. Bonds5

About 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole

5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole (PubChem CID 79448244) has the molecular formula C12H20Cl2N2 and a molecular weight of 263.21 g/mol. Its IUPAC name is 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole
PubChem CID79448244
Molecular FormulaC12H20Cl2N2
Molecular Weight263.21 g/mol
Exact Mass262.10
IUPAC Name5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole
SMILESCc1cc(CC(CCl)(CCl)C(C)C)n(C)n1
InChIInChI=1S/C12H20Cl2N2/c1-9(2)12(7-13,8-14)6-11-5-10(3)15-16(11)4/h5,9H,6-8H2,1-4H3
InChIKeyDZCLMABUKCQAOH-UHFFFAOYSA-N
XLogP3.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole
CID 66034911
5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
1-(2,5-dimethylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312547
1-(2,5-dimethylpyrazol-3-yl)-3,4-dimethylpentan-2-ol
CID 115811450
2-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylbutan-1-ol
CID 66058323
2-[(2,5-dimethylpyrazol-3-yl)methyl]-2-propylpropane-1,3-diol
CID 79450371
4-(2,5-dimethylpyrazol-3-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81018593
3-cyclopropyl-1-(2,5-dimethylpyrazol-3-yl)butan-2-ol
CID 115811630
2-(aminomethyl)-3-(2,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid
CID 106487225
1-(2,5-dimethylpyrazol-3-yl)-3-methoxybutan-2-amine
CID 79617156
1-(2,5-dimethylpyrazol-3-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine
CID 122166754
(1S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyridin-4-ylethanamine
CID 81410726

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole (CID 79448244) is 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole is Cc1cc(CC(CCl)(CCl)C(C)C)n(C)n1.
What is the InChIKey of 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole?
The InChIKey is DZCLMABUKCQAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2N2/c1-9(2)12(7-13,8-14)6-11-5-10(3)15-16(11)4/h5,9H,6-8H2,1-4H3.
What are the key properties of 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole?
5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole has a molecular weight of 263.21 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 79448244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).