3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid

C8H9BrN2O3 — CID 83913360

IUPAC3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid
SMILESCn1nc(Br)c2c1CCC2(O)C(=O)O
InChIInChI=1S/C8H9BrN2O3/c1-11-4-2-3-8(14,7(12)13)5(4)6(9)10-11/h14H,2-3H2,1H3,(H,12,13)
InChIKeyVDELQWNIPCDZOR-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.40
Rot. Bonds1

About 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid

3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid (PubChem CID 83913360) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid
PubChem CID83913360
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid
SMILESCn1nc(Br)c2c1CCC2(O)C(=O)O
InChIInChI=1S/C8H9BrN2O3/c1-11-4-2-3-8(14,7(12)13)5(4)6(9)10-11/h14H,2-3H2,1H3,(H,12,13)
InChIKeyVDELQWNIPCDZOR-UHFFFAOYSA-N
XLogP0.40
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-2-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83906646
4-Hydroxy-1-methyl-5,6-dihydrocyclopenta[d]pyrazole-4-carboxylic acid
CID 83906647
4-Hydroxy-1,3-dimethyl-5,6-dihydrocyclopenta[d]pyrazole-4-carboxylic acid
CID 83907961
4-Hydroxy-2,3-dimethyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83907962
2-(4-Hydroxy-1,3-dimethyl-5,6-dihydrocyclopenta[d]pyrazol-4-yl)acetic acid
CID 83909529
2-(4-Hydroxy-2,3-dimethyl-5,6-dihydrocyclopenta[c]pyrazol-4-yl)acetic acid
CID 83909530
3-Cyclopropyl-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83910742
3-Cyclopropyl-4-hydroxy-2-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83910743
3-bromo-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-4-carboxylic acid
CID 83912872
3-bromo-1-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-4-carboxylic acid
CID 83912873
2-(3-bromo-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl)acetic acid
CID 83913280
2-(3-bromo-1-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl)acetic acid
CID 83913281

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid?
The IUPAC name of 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid (CID 83913360) is 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid is Cn1nc(Br)c2c1CCC2(O)C(=O)O.
What is the InChIKey of 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid?
The InChIKey is VDELQWNIPCDZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-11-4-2-3-8(14,7(12)13)5(4)6(9)10-11/h14H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid?
3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid has a molecular weight of 261.07 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-4-carboxylic acid is sourced from PubChem (CID 83913360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).