8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid

C14H13BrN2O3 — CID 122663219

IUPAC8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cc(Br)ccc1OC2(C)C
InChIInChI=1S/C14H13BrN2O3/c1-14(2)10-11(13(18)19)16-17(3)12(10)8-6-7(15)4-5-9(8)20-14/h4-6H,1-3H3,(H,18,19)
InChIKeyAUNWVFQBHOGOJN-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.18
Rot. Bonds1

About 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid

8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 122663219) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID122663219
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cc(Br)ccc1OC2(C)C
InChIInChI=1S/C14H13BrN2O3/c1-14(2)10-11(13(18)19)16-17(3)12(10)8-6-7(15)4-5-9(8)20-14/h4-6H,1-3H3,(H,18,19)
InChIKeyAUNWVFQBHOGOJN-UHFFFAOYSA-N
XLogP3.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid (CID 122663219) is 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c2c1-c1cc(Br)ccc1OC2(C)C.
What is the InChIKey of 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is AUNWVFQBHOGOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-14(2)10-11(13(18)19)16-17(3)12(10)8-6-7(15)4-5-9(8)20-14/h4-6H,1-3H3,(H,18,19).
What are the key properties of 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 337.17 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 122663219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).