3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide

C10H14Cl2N2O3S — CID 55062497

IUPAC3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCOCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1CCl
InChIInChI=1S/C10H14Cl2N2O3S/c1-17-5-9-8(4-11)10(12)14(13-9)7-2-3-18(15,16)6-7/h7H,2-6H2,1H3
InChIKeyFZARNSACXVGTJG-UHFFFAOYSA-N
MW313.21 g/mol
LogP1.78
Rot. Bonds4

About 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide

3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 55062497) has the molecular formula C10H14Cl2N2O3S and a molecular weight of 313.21 g/mol. Its IUPAC name is 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID55062497
Molecular FormulaC10H14Cl2N2O3S
Molecular Weight313.21 g/mol
Exact Mass312.01
IUPAC Name3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCOCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1CCl
InChIInChI=1S/C10H14Cl2N2O3S/c1-17-5-9-8(4-11)10(12)14(13-9)7-2-3-18(15,16)6-7/h7H,2-6H2,1H3
InChIKeyFZARNSACXVGTJG-UHFFFAOYSA-N
XLogP1.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid
CID 43145623
2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine
CID 79406032
3-[5-chloro-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 66021959
5-chloro-1-cycloheptyl-3-(methoxymethyl)pyrazole-4-carbaldehyde
CID 62320846
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430847
3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile
CID 63788772
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-sulfonamide
CID 82698827
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile
CID 63788599
2-(1,1-dioxothiolan-3-yl)-4-ethyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43670933
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)pyrazol-5-amine
CID 43159044
3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide
CID 106720693

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide (CID 55062497) is 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide is COCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1CCl.
What is the InChIKey of 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is FZARNSACXVGTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2O3S/c1-17-5-9-8(4-11)10(12)14(13-9)7-2-3-18(15,16)6-7/h7H,2-6H2,1H3.
What are the key properties of 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide?
3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 313.21 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 55062497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).