5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid

C9H9ClF2N2O4S — CID 62880029

IUPAC5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)nn(C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H9ClF2N2O4S/c10-7-5(9(15)16)6(8(11)12)13-14(7)4-1-2-19(17,18)3-4/h4,8H,1-3H2,(H,15,16)
InChIKeySWQUNEQPGGSNGI-UHFFFAOYSA-N
MW314.70 g/mol
LogP1.53
Rot. Bonds3

About 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid

5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (PubChem CID 62880029) has the molecular formula C9H9ClF2N2O4S and a molecular weight of 314.70 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
PubChem CID62880029
Molecular FormulaC9H9ClF2N2O4S
Molecular Weight314.70 g/mol
Exact Mass313.99
IUPAC Name5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)nn(C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H9ClF2N2O4S/c10-7-5(9(15)16)6(8(11)12)13-14(7)4-1-2-19(17,18)3-4/h4,8H,1-3H2,(H,15,16)
InChIKeySWQUNEQPGGSNGI-UHFFFAOYSA-N
XLogP1.53
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (CID 62880029) is 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)F)nn(C2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is SWQUNEQPGGSNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O4S/c10-7-5(9(15)16)6(8(11)12)13-14(7)4-1-2-19(17,18)3-4/h4,8H,1-3H2,(H,15,16).
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 314.70 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62880029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).