3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide

C10H13BrF2N2O2S — CID 66436190

IUPAC3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC1(n2ncc(CBr)c2C(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C10H13BrF2N2O2S/c1-10(2-3-18(16,17)6-10)15-8(9(12)13)7(4-11)5-14-15/h5,9H,2-4,6H2,1H3
InChIKeyDLQSQTWHTJPUAS-UHFFFAOYSA-N
MW343.19 g/mol
LogP2.25
Rot. Bonds3

About 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide

3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide (PubChem CID 66436190) has the molecular formula C10H13BrF2N2O2S and a molecular weight of 343.19 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
PubChem CID66436190
Molecular FormulaC10H13BrF2N2O2S
Molecular Weight343.19 g/mol
Exact Mass341.98
IUPAC Name3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC1(n2ncc(CBr)c2C(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C10H13BrF2N2O2S/c1-10(2-3-18(16,17)6-10)15-8(9(12)13)7(4-11)5-14-15/h5,9H,2-4,6H2,1H3
InChIKeyDLQSQTWHTJPUAS-UHFFFAOYSA-N
XLogP2.25
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The IUPAC name of 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide (CID 66436190) is 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide is CC1(n2ncc(CBr)c2C(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The InChIKey is DLQSQTWHTJPUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2N2O2S/c1-10(2-3-18(16,17)6-10)15-8(9(12)13)7(4-11)5-14-15/h5,9H,2-4,6H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide has a molecular weight of 343.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 66436190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).