3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid

C7H7BrN2O2 — CID 83911599

IUPAC3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
SMILESO=C(O)C1CCc2[nH]nc(Br)c21
InChIInChI=1S/C7H7BrN2O2/c8-6-5-3(7(11)12)1-2-4(5)9-10-6/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyJXCXCBHJTKTWJF-UHFFFAOYSA-N
MW231.05 g/mol
LogP1.29
Rot. Bonds1

About 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid

3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid (PubChem CID 83911599) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
PubChem CID83911599
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
SMILESO=C(O)C1CCc2[nH]nc(Br)c21
InChIInChI=1S/C7H7BrN2O2/c8-6-5-3(7(11)12)1-2-4(5)9-10-6/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyJXCXCBHJTKTWJF-UHFFFAOYSA-N
XLogP1.29
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}acetic acid
CID 83858867
3-(Trifluoromethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83861625
2-(3-bromo-5-ethyl-1H-pyrazol-4-yl)acetic acid
CID 175001193
2H,4H,5H,6H-cyclopenta[c]pyrazole-4-carboxylic acid
CID 82417189
3-Ethyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83861612
2-(3-Ethyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl)acetic acid
CID 83861615
3-Tert-butyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83861618
3-Methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83861635
2-(3-Methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl)acetic acid
CID 83861638
3-Cyclopropyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83861641
2-(3-Cyclopropyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-4-yl)acetic acid
CID 83861645
3-Propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid
CID 83861648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid?
The IUPAC name of 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid (CID 83911599) is 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid is O=C(O)C1CCc2[nH]nc(Br)c21.
What is the InChIKey of 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid?
The InChIKey is JXCXCBHJTKTWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c8-6-5-3(7(11)12)1-2-4(5)9-10-6/h3H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid?
3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid has a molecular weight of 231.05 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-4-carboxylic acid is sourced from PubChem (CID 83911599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).