1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid

C13H9BrN2O3 — CID 84604382

IUPAC1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2cccc(Br)c2)c2oc(C(=O)O)cc12
InChIInChI=1S/C13H9BrN2O3/c1-7-10-6-11(13(17)18)19-12(10)16(15-7)9-4-2-3-8(14)5-9/h2-6H,1H3,(H,17,18)
InChIKeyTWKFSVBJCRJJQU-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.39
Rot. Bonds2

About 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid

1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 84604382) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid
PubChem CID84604382
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC Name1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2cccc(Br)c2)c2oc(C(=O)O)cc12
InChIInChI=1S/C13H9BrN2O3/c1-7-10-6-11(13(17)18)19-12(10)16(15-7)9-4-2-3-8(14)5-9/h2-6H,1H3,(H,17,18)
InChIKeyTWKFSVBJCRJJQU-UHFFFAOYSA-N
XLogP3.39
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)pyrazole-3-carboxylic acid
CID 83740815
6-bromo-3-methyl-1-phenylindazole
CID 67449853
3-(3-bromophenyl)-2,5-dimethylimidazole-4-carboxylic acid
CID 82308012
2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 75481580
6-bromo-3-methyl-1-phenylchromeno[3,2-d]pyrazol-4-one
CID 10383537
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
CID 82528327
1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid
CID 62320459
1-(3-bromophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid
CID 43542653
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
1-(3-bromophenyl)-5-chloro-3-methyl-4-nitropyrazole
CID 66021174
1-(3-bromophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124840
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100785935

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid (CID 84604382) is 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid is Cc1nn(-c2cccc(Br)c2)c2oc(C(=O)O)cc12.
What is the InChIKey of 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is TWKFSVBJCRJJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c1-7-10-6-11(13(17)18)19-12(10)16(15-7)9-4-2-3-8(14)5-9/h2-6H,1H3,(H,17,18).
What are the key properties of 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid?
1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 321.13 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-methylfuro[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 84604382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).