5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole

C9H15ClN2S — CID 135393557

IUPAC5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole
SMILESCCCSCCc1cc(Cl)n(C)n1
InChIInChI=1S/C9H15ClN2S/c1-3-5-13-6-4-8-7-9(10)12(2)11-8/h7H,3-6H2,1-2H3
InChIKeyHCTRJZKIYNFVKD-UHFFFAOYSA-N
MW218.75 g/mol
LogP2.76
Rot. Bonds5

About 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole

5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole (PubChem CID 135393557) has the molecular formula C9H15ClN2S and a molecular weight of 218.75 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole
PubChem CID135393557
Molecular FormulaC9H15ClN2S
Molecular Weight218.75 g/mol
Exact Mass218.06
IUPAC Name5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole
SMILESCCCSCCc1cc(Cl)n(C)n1
InChIInChI=1S/C9H15ClN2S/c1-3-5-13-6-4-8-7-9(10)12(2)11-8/h7H,3-6H2,1-2H3
InChIKeyHCTRJZKIYNFVKD-UHFFFAOYSA-N
XLogP2.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.75
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-ethyl-1-methyl-1H-pyrazole
CID 12035666
5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole
CID 5295472
5-Chloro-1-methyl-3-propyl-1H-pyrazole
CID 12035667
5-Chloro-3-(1-chloroethyl)-1-methyl-1h-pyrazole
CID 101781507
5-Chloro-3-(1-chloroethyl)-1-ethylpyrazole
CID 101781508
1-Heptyl-3-propyl-5-chloropyrazole
CID 12061629
1-Butyl-5-chloro-3-propyl-1h-pyrazole
CID 66021607
3-[2-(Butylsulfanyl)ethyl]-5-chloro-1-methyl-1H-pyrazole
CID 135393575
3-[2-(Butan-2-ylsulfanyl)ethyl]-5-chloro-1-meth-yl-1H-pyrazole
CID 135393577
5-Chloro-3-[2-(hexylsulfanyl)ethyl]-1-methyl-1H-pyrazole
CID 135393600
5-Chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole
CID 174747018
3-Chloro-1-methyl-5-propan-2-ylpyrazole
CID 58448762

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole?
The IUPAC name of 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole (CID 135393557) is 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole?
The canonical SMILES for 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole is CCCSCCc1cc(Cl)n(C)n1.
What is the InChIKey of 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole?
The InChIKey is HCTRJZKIYNFVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2S/c1-3-5-13-6-4-8-7-9(10)12(2)11-8/h7H,3-6H2,1-2H3.
What are the key properties of 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole?
5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole has a molecular weight of 218.75 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-(2-propylsulfanylethyl)pyrazole is sourced from PubChem (CID 135393557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).