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

C15H14N2O2S — CID 2113240

IUPAC3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)O)sc32)cc1
InChIInChI=1S/C15H14N2O2S/c1-9-3-5-11(6-4-9)8-17-14-12(10(2)16-17)7-13(20-14)15(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeySUTBZZIEHFDKQT-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.46
Rot. Bonds3

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

3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 2113240) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID2113240
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)O)sc32)cc1
InChIInChI=1S/C15H14N2O2S/c1-9-3-5-11(6-4-9)8-17-14-12(10(2)16-17)7-13(20-14)15(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeySUTBZZIEHFDKQT-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid (CID 2113240) is 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid is Cc1ccc(Cn2nc(C)c3cc(C(=O)O)sc32)cc1.
What is the InChIKey of 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is SUTBZZIEHFDKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-9-3-5-11(6-4-9)8-17-14-12(10(2)16-17)7-13(20-14)15(18)19/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid?
3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 286.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 2113240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).