3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole

C18H31ClN2 — CID 66033963

IUPAC3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole
SMILESCCCCC1CCC(CCl)(Cc2ccn(C(C)C)n2)CC1
InChIInChI=1S/C18H31ClN2/c1-4-5-6-16-7-10-18(14-19,11-8-16)13-17-9-12-21(20-17)15(2)3/h9,12,15-16H,4-8,10-11,13-14H2,1-3H3
InChIKeyIFYDUKBEEGUQRQ-UHFFFAOYSA-N
MW310.91 g/mol
LogP5.61
Rot. Bonds7

About 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole

3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole (PubChem CID 66033963) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole
PubChem CID66033963
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole
SMILESCCCCC1CCC(CCl)(Cc2ccn(C(C)C)n2)CC1
InChIInChI=1S/C18H31ClN2/c1-4-5-6-16-7-10-18(14-19,11-8-16)13-17-9-12-21(20-17)15(2)3/h9,12,15-16H,4-8,10-11,13-14H2,1-3H3
InChIKeyIFYDUKBEEGUQRQ-UHFFFAOYSA-N
XLogP5.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 55.61
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

3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole
CID 82870698
[4-butyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexyl]methanol
CID 82870443
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
1-(4-butylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975639
4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 115455618
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
4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane
CID 66034185
4-tert-butyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]cycloheptan-1-ol
CID 65094517
1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene
CID 79698209
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 103969206

Frequently Asked Questions

What is the IUPAC name of 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole (CID 66033963) is 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole is CCCCC1CCC(CCl)(Cc2ccn(C(C)C)n2)CC1.
What is the InChIKey of 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole?
The InChIKey is IFYDUKBEEGUQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-4-5-6-16-7-10-18(14-19,11-8-16)13-17-9-12-21(20-17)15(2)3/h9,12,15-16H,4-8,10-11,13-14H2,1-3H3.
What are the key properties of 3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole?
3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole has a molecular weight of 310.91 g/mol, XLogP of 5.61, 7 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-propan-2-ylpyrazole is sourced from PubChem (CID 66033963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).