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

C12H14F2N2O2S — CID 55127665

IUPAC3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCC(C)CCn1nc(C(F)F)c2cc(C(=O)O)sc21
InChIInChI=1S/C12H14F2N2O2S/c1-6(2)3-4-16-11-7(9(15-16)10(13)14)5-8(19-11)12(17)18/h5-6,10H,3-4H2,1-2H3,(H,17,18)
InChIKeyNEYFWWGRERVSJM-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.78
Rot. Bonds5

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

3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 55127665) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID55127665
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCC(C)CCn1nc(C(F)F)c2cc(C(=O)O)sc21
InChIInChI=1S/C12H14F2N2O2S/c1-6(2)3-4-16-11-7(9(15-16)10(13)14)5-8(19-11)12(17)18/h5-6,10H,3-4H2,1-2H3,(H,17,18)
InChIKeyNEYFWWGRERVSJM-UHFFFAOYSA-N
XLogP3.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid (CID 55127665) is 3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid is CC(C)CCn1nc(C(F)F)c2cc(C(=O)O)sc21.
What is the InChIKey of 3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is NEYFWWGRERVSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c1-6(2)3-4-16-11-7(9(15-16)10(13)14)5-8(19-11)12(17)18/h5-6,10H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 288.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(3-methylbutyl)thieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 55127665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).