4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole

C14H22Cl2N2 — CID 112571071

IUPAC4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CCl)(CCl)C2CCCC2)cn1
InChIInChI=1S/C14H22Cl2N2/c1-2-18-9-12(8-17-18)7-14(10-15,11-16)13-5-3-4-6-13/h8-9,13H,2-7,10-11H2,1H3
InChIKeyNJQQZMAOGOYAEV-UHFFFAOYSA-N
MW289.25 g/mol
LogP4.10
Rot. Bonds6

About 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole

4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole (PubChem CID 112571071) has the molecular formula C14H22Cl2N2 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole
PubChem CID112571071
Molecular FormulaC14H22Cl2N2
Molecular Weight289.25 g/mol
Exact Mass288.12
IUPAC Name4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CCl)(CCl)C2CCCC2)cn1
InChIInChI=1S/C14H22Cl2N2/c1-2-18-9-12(8-17-18)7-14(10-15,11-16)13-5-3-4-6-13/h8-9,13H,2-7,10-11H2,1H3
InChIKeyNJQQZMAOGOYAEV-UHFFFAOYSA-N
XLogP4.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 54.10
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

2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450522
2-[(1-ethylpyrazol-4-yl)methyl]piperidine
CID 62232960
2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365342
N-[(1-ethylpyrazol-4-yl)methyl]cyclooctanamine
CID 62126333
1-ethyl-4-(oxiran-2-ylmethyl)pyrazole
CID 115410523
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole
CID 79453485
2-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]propan-2-amine
CID 103700228
4-(chloromethyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62730205
1,4-diethylpyrazole;ethane
CID 143641951
1-cyclooctyl-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 80603195
2-[(1-ethylpyrazol-4-yl)methyl]cyclopentan-1-ol
CID 62127889
2-cyclopropyl-3-(1-ethylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 83159628

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole?
The IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole (CID 112571071) is 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole?
The canonical SMILES for 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole is CCn1cc(CC(CCl)(CCl)C2CCCC2)cn1.
What is the InChIKey of 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole?
The InChIKey is NJQQZMAOGOYAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N2/c1-2-18-9-12(8-17-18)7-14(10-15,11-16)13-5-3-4-6-13/h8-9,13H,2-7,10-11H2,1H3.
What are the key properties of 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole?
4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole has a molecular weight of 289.25 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole is sourced from PubChem (CID 112571071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).