3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid

C13H10N2O2S — CID 802154

IUPAC3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C13H10N2O2S/c1-8-10-7-11(13(16)17)18-12(10)15(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)
InChIKeyKIBNFCSPPOYXPP-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.09
Rot. Bonds2

About 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid

3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 802154) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID802154
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C13H10N2O2S/c1-8-10-7-11(13(16)17)18-12(10)15(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)
InChIKeyKIBNFCSPPOYXPP-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid (CID 802154) is 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid is Cc1nn(-c2ccccc2)c2sc(C(=O)O)cc12.
What is the InChIKey of 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is KIBNFCSPPOYXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-8-10-7-11(13(16)17)18-12(10)15(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17).
What are the key properties of 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid?
3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 802154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).