4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine

C13H23ClN4 — CID 55215231

IUPAC4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2c(CCl)c(C)nn2C)CCN1C
InChIInChI=1S/C13H23ClN4/c1-5-11-9-18(7-6-16(11)3)13-12(8-14)10(2)15-17(13)4/h11H,5-9H2,1-4H3
InChIKeyXSOBLDCWJBHJOR-UHFFFAOYSA-N
MW270.81 g/mol
LogP2.00
Rot. Bonds3

About 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine

4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine (PubChem CID 55215231) has the molecular formula C13H23ClN4 and a molecular weight of 270.81 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine
PubChem CID55215231
Molecular FormulaC13H23ClN4
Molecular Weight270.81 g/mol
Exact Mass270.16
IUPAC Name4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2c(CCl)c(C)nn2C)CCN1C
InChIInChI=1S/C13H23ClN4/c1-5-11-9-18(7-6-16(11)3)13-12(8-14)10(2)15-17(13)4/h11H,5-9H2,1-4H3
InChIKeyXSOBLDCWJBHJOR-UHFFFAOYSA-N
XLogP2.00
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-4-methylpiperazine
CID 28964290
5-(3-ethyl-4-methylpiperazin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952372
1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine
CID 102965865
5-(3-ethyl-4-methylpiperazin-1-yl)-1-methyl-3-propylpyrazol-4-amine
CID 66018899
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1-methylpiperazine
CID 63609341
1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-methylpiperidine
CID 43122170
(2R)-2-ethyl-1-methyl-4-(4-methylphenyl)piperazine
CID 90267961
4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine
CID 63634317
4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole
CID 107085118
4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole
CID 107080851
N-[[5-(4-ethyl-3-methylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63634287
[5-(2-ethylpyrrolidin-1-yl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 60974475

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine?
The IUPAC name of 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine (CID 55215231) is 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine.
What is the SMILES notation for 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine?
The canonical SMILES for 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine is CCC1CN(c2c(CCl)c(C)nn2C)CCN1C.
What is the InChIKey of 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine?
The InChIKey is XSOBLDCWJBHJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4/c1-5-11-9-18(7-6-16(11)3)13-12(8-14)10(2)15-17(13)4/h11H,5-9H2,1-4H3.
What are the key properties of 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine?
4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine has a molecular weight of 270.81 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-2-ethyl-1-methylpiperazine is sourced from PubChem (CID 55215231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).