7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol

C13H13BrN2O2 — CID 114714674

IUPAC7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCn1cc(C2CC(O)c3ccc(Br)cc3O2)cn1
InChIInChI=1S/C13H13BrN2O2/c1-16-7-8(6-15-16)12-5-11(17)10-3-2-9(14)4-13(10)18-12/h2-4,6-7,11-12,17H,5H2,1H3
InChIKeyXLTSCNLCTBOCSW-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.74
Rot. Bonds1

About 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol

7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 114714674) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID114714674
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCn1cc(C2CC(O)c3ccc(Br)cc3O2)cn1
InChIInChI=1S/C13H13BrN2O2/c1-16-7-8(6-15-16)12-5-11(17)10-3-2-9(14)4-13(10)18-12/h2-4,6-7,11-12,17H,5H2,1H3
InChIKeyXLTSCNLCTBOCSW-UHFFFAOYSA-N
XLogP2.74
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104947501
6-bromo-2-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 103571234
(4S)-6-methoxy-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104950762
7-bromo-2-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714730
(4S)-7-bromo-2-(3,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 106534714
(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 105404379
(4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949593
7-bromo-2-(3-ethylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114714825
(4R)-7-bromo-2-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104949397
(4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 102846006
7-bromo-2-(2-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714801
2-(4-bromophenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114715787

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol (CID 114714674) is 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol is Cn1cc(C2CC(O)c3ccc(Br)cc3O2)cn1.
What is the InChIKey of 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is XLTSCNLCTBOCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-7-8(6-15-16)12-5-11(17)10-3-2-9(14)4-13(10)18-12/h2-4,6-7,11-12,17H,5H2,1H3.
What are the key properties of 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 309.16 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 114714674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).