5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole

C9H13ClN2S — CID 103066291

IUPAC5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole
SMILESC=C(CCl)CSc1cc(C)nn1C
InChIInChI=1S/C9H13ClN2S/c1-7(5-10)6-13-9-4-8(2)11-12(9)3/h4H,1,5-6H2,2-3H3
InChIKeyPQSFDWMJJQYXPH-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.62
Rot. Bonds4

About 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole

5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole (PubChem CID 103066291) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole
PubChem CID103066291
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole
SMILESC=C(CCl)CSc1cc(C)nn1C
InChIInChI=1S/C9H13ClN2S/c1-7(5-10)6-13-9-4-8(2)11-12(9)3/h4H,1,5-6H2,2-3H3
InChIKeyPQSFDWMJJQYXPH-UHFFFAOYSA-N
XLogP2.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid
CID 62409331
propan-2-yl 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetate
CID 62408199
1-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-propylpropan-2-amine
CID 64634986
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine
CID 62579927
2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-ol
CID 64806110
4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
CID 55092551
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide
CID 76943340
ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate
CID 103485728
1-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutan-2-ol
CID 64813400
1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole
CID 79327096
5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole
CID 65000836
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
CID 62580476

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole (CID 103066291) is 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole is C=C(CCl)CSc1cc(C)nn1C.
What is the InChIKey of 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole?
The InChIKey is PQSFDWMJJQYXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-7(5-10)6-13-9-4-8(2)11-12(9)3/h4H,1,5-6H2,2-3H3.
What are the key properties of 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole?
5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole has a molecular weight of 216.74 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)prop-2-enylsulfanyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 103066291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).