4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine

C12H22ClN3O — CID 63697047

IUPAC4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine
SMILESCCOCCN(CC)c1c(CCl)c(C)nn1C
InChIInChI=1S/C12H22ClN3O/c1-5-16(7-8-17-6-2)12-11(9-13)10(3)14-15(12)4/h5-9H2,1-4H3
InChIKeyANXDKAYNOPOTDF-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.33
Rot. Bonds7

About 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine

4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine (PubChem CID 63697047) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine
PubChem CID63697047
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine
SMILESCCOCCN(CC)c1c(CCl)c(C)nn1C
InChIInChI=1S/C12H22ClN3O/c1-5-16(7-8-17-6-2)12-11(9-13)10(3)14-15(12)4/h5-9H2,1-4H3
InChIKeyANXDKAYNOPOTDF-UHFFFAOYSA-N
XLogP2.33
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-ethoxyethyl(ethyl)amino]-1,3-dimethylpyrazol-4-yl]methanol
CID 63696879
N-(2-ethoxyethyl)-N-ethyl-1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-amine
CID 63691553
3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285169
4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(pyridin-4-ylmethyl)pyrazol-5-amine
CID 61449270
4-(aminomethyl)-N-ethyl-1,3-dimethyl-N-propylpyrazol-5-amine
CID 43268986
2-[ethyl-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]amino]ethanol
CID 60981461
4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(thiophen-2-ylmethyl)pyrazol-5-amine
CID 61437184
[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]methanol
CID 28963363
5-N,5-N-bis(2-ethoxyethyl)-3-ethyl-1-methylpyrazole-4,5-diamine
CID 82965850
5-[2-ethoxyethyl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 81056227
4-(chloromethyl)-1,3-dimethyl-N-(2-methylpropyl)-N-pentan-3-ylpyrazol-5-amine
CID 79483802
3-[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]butanenitrile
CID 63223522

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine?
The IUPAC name of 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine (CID 63697047) is 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine is CCOCCN(CC)c1c(CCl)c(C)nn1C.
What is the InChIKey of 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine?
The InChIKey is ANXDKAYNOPOTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-5-16(7-8-17-6-2)12-11(9-13)10(3)14-15(12)4/h5-9H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine?
4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine has a molecular weight of 259.78 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 63697047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).