4-(chloromethyl)-3,5-diethyl-1H-pyrazole

C8H13ClN2 — CID 121212823

IUPAC4-(chloromethyl)-3,5-diethyl-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1CCl
InChIInChI=1S/C8H13ClN2/c1-3-7-6(5-9)8(4-2)11-10-7/h3-5H2,1-2H3,(H,10,11)
InChIKeySRSPLKNOLHZOBN-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.27
Rot. Bonds3

About 4-(chloromethyl)-3,5-diethyl-1H-pyrazole

4-(chloromethyl)-3,5-diethyl-1H-pyrazole (PubChem CID 121212823) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-diethyl-1H-pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-diethyl-1H-pyrazole
PubChem CID121212823
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name4-(chloromethyl)-3,5-diethyl-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1CCl
InChIInChI=1S/C8H13ClN2/c1-3-7-6(5-9)8(4-2)11-10-7/h3-5H2,1-2H3,(H,10,11)
InChIKeySRSPLKNOLHZOBN-UHFFFAOYSA-N
XLogP2.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-diethyl-1H-pyrazol-4-yl)propanenitrile
CID 121212862
4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole
CID 121212828
4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole
CID 121211454
4-chloro-5-ethyl-1H-pyrazole;ethane
CID 176927046
4-chloro-5-ethyl-1H-pyrazol-3-amine
CID 83905006
4-(3,5-diethyl-1H-pyrazol-4-yl)pyridine
CID 102266456
3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol
CID 6482622
1-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-N-methylmethanamine
CID 54851004
3,5-diethyl-4-(4-fluorophenoxy)-1H-pyrazole
CID 91387915
3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
CID 139507741
4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole
CID 142362730
3-(3-cyclopropyl-5-ethyl-1H-pyrazol-4-yl)propanenitrile
CID 121212864

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-diethyl-1H-pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-diethyl-1H-pyrazole (CID 121212823) is 4-(chloromethyl)-3,5-diethyl-1H-pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-diethyl-1H-pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-diethyl-1H-pyrazole is CCc1n[nH]c(CC)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-diethyl-1H-pyrazole?
The InChIKey is SRSPLKNOLHZOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-3-7-6(5-9)8(4-2)11-10-7/h3-5H2,1-2H3,(H,10,11).
What are the key properties of 4-(chloromethyl)-3,5-diethyl-1H-pyrazole?
4-(chloromethyl)-3,5-diethyl-1H-pyrazole has a molecular weight of 172.66 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-diethyl-1H-pyrazole is sourced from PubChem (CID 121212823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).