4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid

C17H18N2O2S — CID 82184027

IUPAC4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1ccc(-n2nc(C(C)C)c3c(C)c(C(=O)O)sc32)cc1
InChIInChI=1S/C17H18N2O2S/c1-9(2)14-13-11(4)15(17(20)21)22-16(13)19(18-14)12-7-5-10(3)6-8-12/h5-9H,1-4H3,(H,20,21)
InChIKeyUGSXVZWQCIGBET-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.53
Rot. Bonds3

About 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid

4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 82184027) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID82184027
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1ccc(-n2nc(C(C)C)c3c(C)c(C(=O)O)sc32)cc1
InChIInChI=1S/C17H18N2O2S/c1-9(2)14-13-11(4)15(17(20)21)22-16(13)19(18-14)12-7-5-10(3)6-8-12/h5-9H,1-4H3,(H,20,21)
InChIKeyUGSXVZWQCIGBET-UHFFFAOYSA-N
XLogP4.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid (CID 82184027) is 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid is Cc1ccc(-n2nc(C(C)C)c3c(C)c(C(=O)O)sc32)cc1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is UGSXVZWQCIGBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-9(2)14-13-11(4)15(17(20)21)22-16(13)19(18-14)12-7-5-10(3)6-8-12/h5-9H,1-4H3,(H,20,21).
What are the key properties of 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 82184027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).