(4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine

C13H14BrN3O — CID 104947501

IUPAC(4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCn1cc(C2C[C@@H](N)c3cc(Br)ccc3O2)cn1
InChIInChI=1S/C13H14BrN3O/c1-17-7-8(6-16-17)13-5-11(15)10-4-9(14)2-3-12(10)18-13/h2-4,6-7,11,13H,5,15H2,1H3/t11-,13?/m1/s1
InChIKeyHHJBQNNAGUZVHY-JTDNENJMSA-N
MW308.18 g/mol
LogP2.71
Rot. Bonds1

About (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine

(4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104947501) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID104947501
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name(4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCn1cc(C2C[C@@H](N)c3cc(Br)ccc3O2)cn1
InChIInChI=1S/C13H14BrN3O/c1-17-7-8(6-16-17)13-5-11(15)10-4-9(14)2-3-12(10)18-13/h2-4,6-7,11,13H,5,15H2,1H3/t11-,13?/m1/s1
InChIKeyHHJBQNNAGUZVHY-JTDNENJMSA-N
XLogP2.71
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 114709720
(4S)-6-bromo-2-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947173
7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114714674
(4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104947268
(4R)-6-bromo-2-(4-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947539
(4R)-6-bromo-2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947434
6-bromo-2-(3,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 106534741
(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947237
(4R)-6-bromo-2-(3-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947352
(4R)-6-bromo-2-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947442
(4R)-2-(1-ethylpyrazol-4-yl)-6-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 103571272
6-bromo-2-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 103571234

Frequently Asked Questions

What is the IUPAC name of (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine (CID 104947501) is (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine is Cn1cc(C2C[C@@H](N)c3cc(Br)ccc3O2)cn1.
What is the InChIKey of (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is HHJBQNNAGUZVHY-JTDNENJMSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-17-7-8(6-16-17)13-5-11(15)10-4-9(14)2-3-12(10)18-13/h2-4,6-7,11,13H,5,15H2,1H3/t11-,13?/m1/s1.
What are the key properties of (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
(4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 308.18 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104947501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).