4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole

C7H11ClN2 — CID 911572

IUPAC4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCl
InChIInChI=1S/C7H11ClN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
InChIKeyCLKLSRDKPNOWAM-UHFFFAOYSA-N
MW158.63 g/mol
LogP1.81
Rot. Bonds2

About 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole

4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole (PubChem CID 911572) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole
PubChem CID911572
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCl
InChIInChI=1S/C7H11ClN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
InChIKeyCLKLSRDKPNOWAM-UHFFFAOYSA-N
XLogP1.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.81
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

3,4,5-Trimethylpyrazole
CID 138528
4-chloro-3,5-dimethyl-1H-pyrazole
CID 673688
4-(2-Bromoethyl)-3,5-dimethyl-1H-pyrazole
CID 572879
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
CID 650797
3,5-Dimethyl-4-ethylpyrazole
CID 572877
(3,5-Dimethyl-1H-pyrazol-4-yl)methanamine
CID 572718
5-chloro-3,4-dimethyl-1H-pyrazole
CID 14849323
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine dihydrochloride
CID 17368230
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine;hydrochloride
CID 6603655
3-(chloromethyl)-5-methyl-1H-pyrazole hydrochloride
CID 70253335
1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
CID 3136377
3-ethyl-4,5-dimethyl-1H-pyrazole
CID 2753139

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole (CID 911572) is 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1CCCl.
What is the InChIKey of 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole?
The InChIKey is CLKLSRDKPNOWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole?
4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole has a molecular weight of 158.63 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 911572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).