6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine

C16H14BrN3 — CID 129033228

IUPAC6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine
SMILESC=C(C)c1cc(Br)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C16H14BrN3/c1-10(2)13-9-14(17)18-16-15(13)11(3)19-20(16)12-7-5-4-6-8-12/h4-9H,1H2,2-3H3
InChIKeyQNRQOSUIHXWBOB-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.52
Rot. Bonds2

About 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine

6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine (PubChem CID 129033228) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine
PubChem CID129033228
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine
SMILESC=C(C)c1cc(Br)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C16H14BrN3/c1-10(2)13-9-14(17)18-16-15(13)11(3)19-20(16)12-7-5-4-6-8-12/h4-9H,1H2,2-3H3
InChIKeyQNRQOSUIHXWBOB-UHFFFAOYSA-N
XLogP4.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863859
3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 18802094
azepan-1-yl-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 20927958
3-methyl-1-phenyl-6-pyridin-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 25247551
3,6-dimethyl-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927948
6,10-dimethyl-4,12-diphenyl-8-pyridin-2-yl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 11165952
3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carbonitrile
CID 45123383
8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516934
4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile
CID 126743745
(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 92665225
N-(2,2-difluoroethyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 17026180
methyl 4-chloro-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743206

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine?
The IUPAC name of 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine (CID 129033228) is 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine is C=C(C)c1cc(Br)nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine?
The InChIKey is QNRQOSUIHXWBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c1-10(2)13-9-14(17)18-16-15(13)11(3)19-20(16)12-7-5-4-6-8-12/h4-9H,1H2,2-3H3.
What are the key properties of 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine?
6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine has a molecular weight of 328.21 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 129033228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).