7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid

C16H11BrN2O3S — CID 170971934

IUPAC7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)O)nn1-c1ccsc1)C2
InChIInChI=1S/C16H11BrN2O3S/c1-22-13-5-8-4-11-14(16(20)21)18-19(9-2-3-23-7-9)15(11)10(8)6-12(13)17/h2-3,5-7H,4H2,1H3,(H,20,21)
InChIKeyRWFVYBJVCXQGIL-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.97
Rot. Bonds3

About 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid

7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid (PubChem CID 170971934) has the molecular formula C16H11BrN2O3S and a molecular weight of 391.25 g/mol. Its IUPAC name is 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
PubChem CID170971934
Molecular FormulaC16H11BrN2O3S
Molecular Weight391.25 g/mol
Exact Mass389.97
IUPAC Name7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)O)nn1-c1ccsc1)C2
InChIInChI=1S/C16H11BrN2O3S/c1-22-13-5-8-4-11-14(16(20)21)18-19(9-2-3-23-7-9)15(11)10(8)6-12(13)17/h2-3,5-7H,4H2,1H3,(H,20,21)
InChIKeyRWFVYBJVCXQGIL-UHFFFAOYSA-N
XLogP3.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid?
The IUPAC name of 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid (CID 170971934) is 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid is COc1cc2c(cc1Br)-c1c(c(C(=O)O)nn1-c1ccsc1)C2.
What is the InChIKey of 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid?
The InChIKey is RWFVYBJVCXQGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3S/c1-22-13-5-8-4-11-14(16(20)21)18-19(9-2-3-23-7-9)15(11)10(8)6-12(13)17/h2-3,5-7H,4H2,1H3,(H,20,21).
What are the key properties of 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid?
7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid has a molecular weight of 391.25 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 170971934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).