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

C14H11BrN2O2S — CID 63276725

IUPAC1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(Cc2ccc(Br)cc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C14H11BrN2O2S/c1-8-11-6-12(14(18)19)20-13(11)17(16-8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,18,19)
InChIKeyPDBNSPYWBTWZBS-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.92
Rot. Bonds3

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

1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 63276725) has the molecular formula C14H11BrN2O2S and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID63276725
Molecular FormulaC14H11BrN2O2S
Molecular Weight351.23 g/mol
Exact Mass349.97
IUPAC Name1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(Cc2ccc(Br)cc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C14H11BrN2O2S/c1-8-11-6-12(14(18)19)20-13(11)17(16-8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,18,19)
InChIKeyPDBNSPYWBTWZBS-UHFFFAOYSA-N
XLogP3.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid (CID 63276725) is 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid is Cc1nn(Cc2ccc(Br)cc2)c2sc(C(=O)O)cc12.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is PDBNSPYWBTWZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2S/c1-8-11-6-12(14(18)19)20-13(11)17(16-8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 351.23 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 63276725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).