4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole

C13H23ClN2O — CID 82699042

IUPAC4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
SMILESCCc1nn(CCOC(C)C)c(CC)c1CCl
InChIInChI=1S/C13H23ClN2O/c1-5-12-11(9-14)13(6-2)16(15-12)7-8-17-10(3)4/h10H,5-9H2,1-4H3
InChIKeyTYCMZLYUAXYYJA-UHFFFAOYSA-N
MW258.79 g/mol
LogP3.17
Rot. Bonds7

About 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole

4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole (PubChem CID 82699042) has the molecular formula C13H23ClN2O and a molecular weight of 258.79 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
PubChem CID82699042
Molecular FormulaC13H23ClN2O
Molecular Weight258.79 g/mol
Exact Mass258.15
IUPAC Name4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
SMILESCCc1nn(CCOC(C)C)c(CC)c1CCl
InChIInChI=1S/C13H23ClN2O/c1-5-12-11(9-14)13(6-2)16(15-12)7-8-17-10(3)4/h10H,5-9H2,1-4H3
InChIKeyTYCMZLYUAXYYJA-UHFFFAOYSA-N
XLogP3.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
CID 82700077
1-butyl-4-(chloromethyl)-3,5-diethylpyrazole
CID 82700348
1-[3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazol-4-yl]ethanone
CID 82697422
4-(chloromethyl)-3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazole
CID 82699922
4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole
CID 82700486
N-[[3,5-diethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
CID 106457431
4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
CID 82698887
4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole
CID 82700781
5-[[4-(chloromethyl)-3,5-diethylpyrazol-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 82700774
[3,5-diethyl-1-(4-methylpentyl)pyrazol-4-yl]methanamine
CID 83168953
1-[3,5-diethyl-1-(2-methoxyethyl)pyrazol-4-yl]-N-methylethanamine
CID 82698134
[3,5-diethyl-1-(4-methoxybutyl)pyrazol-4-yl]methanamine
CID 104649614

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole (CID 82699042) is 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole is CCc1nn(CCOC(C)C)c(CC)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole?
The InChIKey is TYCMZLYUAXYYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O/c1-5-12-11(9-14)13(6-2)16(15-12)7-8-17-10(3)4/h10H,5-9H2,1-4H3.
What are the key properties of 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole?
4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole has a molecular weight of 258.79 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole is sourced from PubChem (CID 82699042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).