4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole

C12H19ClN2 — CID 66034449

IUPAC4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole
SMILESCn1cc(CC2(CCl)CCCCC2)cn1
InChIInChI=1S/C12H19ClN2/c1-15-9-11(8-14-15)7-12(10-13)5-3-2-4-6-12/h8-9H,2-7,10H2,1H3
InChIKeyKJJQAEWJGOMSFI-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.15
Rot. Bonds3

About 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole

4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole (PubChem CID 66034449) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole
PubChem CID66034449
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole
SMILESCn1cc(CC2(CCl)CCCCC2)cn1
InChIInChI=1S/C12H19ClN2/c1-15-9-11(8-14-15)7-12(10-13)5-3-2-4-6-12/h8-9H,2-7,10H2,1H3
InChIKeyKJJQAEWJGOMSFI-UHFFFAOYSA-N
XLogP3.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole with MolForge

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

Launch Full Analysis

Related Compounds

4-[[1-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole
CID 66035579
4-[[1-(chloromethyl)cyclobutyl]methyl]-1-methylpyrazole
CID 66033317
[1-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]methanol
CID 66026562
N-[[1-[(1-methylpyrazol-4-yl)methyl]cyclohexyl]methyl]propan-2-amine
CID 62723772
N-[[1-[(1-methylpyrazol-4-yl)methyl]cyclobutyl]methyl]ethanamine
CID 65195044
N-[[1-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]methyl]propan-2-amine
CID 55106549
N-[[1-[(1-methylpyrazol-4-yl)methyl]cyclobutyl]methyl]propan-2-amine
CID 65194443
N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexyl]methyl]ethanamine
CID 103014463
N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexyl]methyl]propan-1-amine
CID 103014465
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine
CID 113359893
1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentan-1-ol
CID 103005734
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 65009934

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole (CID 66034449) is 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole is Cn1cc(CC2(CCl)CCCCC2)cn1.
What is the InChIKey of 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole?
The InChIKey is KJJQAEWJGOMSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-15-9-11(8-14-15)7-12(10-13)5-3-2-4-6-12/h8-9H,2-7,10H2,1H3.
What are the key properties of 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole?
4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole has a molecular weight of 226.75 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole is sourced from PubChem (CID 66034449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).