5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole

C10H17ClN2OS — CID 63856992

IUPAC5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole
SMILESCOCCCSCc1c(C)nn(C)c1Cl
InChIInChI=1S/C10H17ClN2OS/c1-8-9(10(11)13(2)12-8)7-15-6-4-5-14-3/h4-7H2,1-3H3
InChIKeyJOKBGWPJBPDMTA-UHFFFAOYSA-N
MW248.78 g/mol
LogP2.65
Rot. Bonds6

About 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole

5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole (PubChem CID 63856992) has the molecular formula C10H17ClN2OS and a molecular weight of 248.78 g/mol. Its IUPAC name is 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole
PubChem CID63856992
Molecular FormulaC10H17ClN2OS
Molecular Weight248.78 g/mol
Exact Mass248.08
IUPAC Name5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole
SMILESCOCCCSCc1c(C)nn(C)c1Cl
InChIInChI=1S/C10H17ClN2OS/c1-8-9(10(11)13(2)12-8)7-15-6-4-5-14-3/h4-7H2,1-3H3
InChIKeyJOKBGWPJBPDMTA-UHFFFAOYSA-N
XLogP2.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate
CID 60733316
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)-5-methoxypentan-2-yl]hydrazine
CID 105225160
2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642869
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63858146
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 63855625
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-methoxyethoxy)-N-methylpropan-2-amine
CID 114032974
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 115576209
5-chloro-4-(ethoxymethyl)-1,3-dimethylpyrazole
CID 60796732
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxypropan-1-amine
CID 122165875
4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 84591237
[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 63756674

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole?
The IUPAC name of 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole (CID 63856992) is 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole?
The canonical SMILES for 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole is COCCCSCc1c(C)nn(C)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole?
The InChIKey is JOKBGWPJBPDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2OS/c1-8-9(10(11)13(2)12-8)7-15-6-4-5-14-3/h4-7H2,1-3H3.
What are the key properties of 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole?
5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole has a molecular weight of 248.78 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 63856992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).