1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

C14H13BrN2O2 — CID 63333802

IUPAC1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2CCC3)cc1Br
InChIInChI=1S/C14H13BrN2O2/c1-8-5-6-9(7-11(8)15)17-12-4-2-3-10(12)13(16-17)14(18)19/h5-7H,2-4H2,1H3,(H,18,19)
InChIKeySZWNBDYCJGQDNR-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.13
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (PubChem CID 63333802) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
PubChem CID63333802
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2CCC3)cc1Br
InChIInChI=1S/C14H13BrN2O2/c1-8-5-6-9(7-11(8)15)17-12-4-2-3-10(12)13(16-17)14(18)19/h5-7H,2-4H2,1H3,(H,18,19)
InChIKeySZWNBDYCJGQDNR-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771372
1-(3-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 16777598
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
1-naphthalen-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974030
1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16773246
1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16771623
1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28976720
1-quinolin-6-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 62635467
1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 62812163
1-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287468
1-(4-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771404
1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974111

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (CID 63333802) is 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c3c2CCC3)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The InChIKey is SZWNBDYCJGQDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-8-5-6-9(7-11(8)15)17-12-4-2-3-10(12)13(16-17)14(18)19/h5-7H,2-4H2,1H3,(H,18,19).
What are the key properties of 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid has a molecular weight of 321.17 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 63333802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).