3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole

C16H27ClN2 — CID 82870698

IUPAC3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole
SMILESCCCCC1CCC(CCl)(Cc2ccn(C)n2)CC1
InChIInChI=1S/C16H27ClN2/c1-3-4-5-14-6-9-16(13-17,10-7-14)12-15-8-11-19(2)18-15/h8,11,14H,3-7,9-10,12-13H2,1-2H3
InChIKeyDCPCSVOYVXAAMM-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.57
Rot. Bonds6

About 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole

3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole (PubChem CID 82870698) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole
PubChem CID82870698
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole
SMILESCCCCC1CCC(CCl)(Cc2ccn(C)n2)CC1
InChIInChI=1S/C16H27ClN2/c1-3-4-5-14-6-9-16(13-17,10-7-14)12-15-8-11-19(2)18-15/h8,11,14H,3-7,9-10,12-13H2,1-2H3
InChIKeyDCPCSVOYVXAAMM-UHFFFAOYSA-N
XLogP4.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[4-butyl-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-butyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexyl]methanol
CID 82870443
3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole
CID 66033963
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
1-[(1-methylpyrazol-3-yl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 82871247
4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
4-(methylaminomethyl)-4-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-ol
CID 112745382
4-ethyl-1-[(1-methylpyrazol-3-yl)methyl]cycloheptan-1-ol
CID 82869439
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene
CID 66034851
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
CID 103042014
[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclopentyl]methanamine
CID 82871482
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-ol
CID 82869191
1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene
CID 79698209

Frequently Asked Questions

What is the IUPAC name of 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole?
The IUPAC name of 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole (CID 82870698) is 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole?
The canonical SMILES for 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole is CCCCC1CCC(CCl)(Cc2ccn(C)n2)CC1.
What is the InChIKey of 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole?
The InChIKey is DCPCSVOYVXAAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-3-4-5-14-6-9-16(13-17,10-7-14)12-15-8-11-19(2)18-15/h8,11,14H,3-7,9-10,12-13H2,1-2H3.
What are the key properties of 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole?
3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole has a molecular weight of 282.86 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole is sourced from PubChem (CID 82870698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).