1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid

C13H7ClF2N2O2S — CID 62892421

IUPAC1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(C(F)F)nn(-c3cccc(Cl)c3)c2s1
InChIInChI=1S/C13H7ClF2N2O2S/c14-6-2-1-3-7(4-6)18-12-8(10(17-18)11(15)16)5-9(21-12)13(19)20/h1-5,11H,(H,19,20)
InChIKeyPCDDZOHFLNLBOR-UHFFFAOYSA-N
MW328.73 g/mol
LogP4.38
Rot. Bonds3

About 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid

1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 62892421) has the molecular formula C13H7ClF2N2O2S and a molecular weight of 328.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID62892421
Molecular FormulaC13H7ClF2N2O2S
Molecular Weight328.73 g/mol
Exact Mass327.99
IUPAC Name1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(C(F)F)nn(-c3cccc(Cl)c3)c2s1
InChIInChI=1S/C13H7ClF2N2O2S/c14-6-2-1-3-7(4-6)18-12-8(10(17-18)11(15)16)5-9(21-12)13(19)20/h1-5,11H,(H,19,20)
InChIKeyPCDDZOHFLNLBOR-UHFFFAOYSA-N
XLogP4.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid (CID 62892421) is 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid is O=C(O)c1cc2c(C(F)F)nn(-c3cccc(Cl)c3)c2s1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is PCDDZOHFLNLBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N2O2S/c14-6-2-1-3-7(4-6)18-12-8(10(17-18)11(15)16)5-9(21-12)13(19)20/h1-5,11H,(H,19,20).
What are the key properties of 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 328.73 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(difluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 62892421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).