6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol

C14H15BrN2O2 — CID 114715614

IUPAC6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1c(C2CC(O)c3cc(Br)ccc3O2)cnn1C
InChIInChI=1S/C14H15BrN2O2/c1-8-11(7-16-17(8)2)14-6-12(18)10-5-9(15)3-4-13(10)19-14/h3-5,7,12,14,18H,6H2,1-2H3
InChIKeyAUENZFCPSAVQMR-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.05
Rot. Bonds1

About 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol

6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 114715614) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID114715614
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1c(C2CC(O)c3cc(Br)ccc3O2)cnn1C
InChIInChI=1S/C14H15BrN2O2/c1-8-11(7-16-17(8)2)14-6-12(18)10-5-9(15)3-4-13(10)19-14/h3-5,7,12,14,18H,6H2,1-2H3
InChIKeyAUENZFCPSAVQMR-UHFFFAOYSA-N
XLogP3.05
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951129
6-bromo-2-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 103571234
7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114714674
(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951295
(4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104951117
6-bromo-2-(2,4-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715629
(4S)-6-bromo-2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951176
6-bromo-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715570
(4R)-6-bromo-2-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951447
2-(1,5-dimethylpyrazol-4-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 114709825
(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951096
(4S)-2-(5-bromo-2-methoxyphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948223

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol (CID 114715614) is 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol is Cc1c(C2CC(O)c3cc(Br)ccc3O2)cnn1C.
What is the InChIKey of 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is AUENZFCPSAVQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-8-11(7-16-17(8)2)14-6-12(18)10-5-9(15)3-4-13(10)19-14/h3-5,7,12,14,18H,6H2,1-2H3.
What are the key properties of 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 323.19 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 114715614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).