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

C15H18BrN3O — CID 104947268

IUPAC(4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCCc1nn(C)cc1C1C[C@H](N)c2cc(Br)ccc2O1
InChIInChI=1S/C15H18BrN3O/c1-3-13-11(8-19(2)18-13)15-7-12(17)10-6-9(16)4-5-14(10)20-15/h4-6,8,12,15H,3,7,17H2,1-2H3/t12-,15?/m0/s1
InChIKeyMQDYWHBGCAZFFB-SFVWDYPZSA-N
MW336.23 g/mol
LogP3.27
Rot. Bonds2

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

(4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104947268) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is (4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID104947268
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name(4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESCCc1nn(C)cc1C1C[C@H](N)c2cc(Br)ccc2O1
InChIInChI=1S/C15H18BrN3O/c1-3-13-11(8-19(2)18-13)15-7-12(17)10-6-9(16)4-5-14(10)20-15/h4-6,8,12,15H,3,7,17H2,1-2H3/t12-,15?/m0/s1
InChIKeyMQDYWHBGCAZFFB-SFVWDYPZSA-N
XLogP3.27
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 114709037
2-(3-ethyl-1-methylpyrazol-4-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 114709910
(4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104947501
(4S)-2-(1,3-dimethylpyrazol-4-yl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104946486
(4R)-2-(1,3-dimethylpyrazol-4-yl)-6-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 104944502
(4S)-6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104945327
2-(3-ethyl-1-methylpyrazol-4-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114715340
(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947237
(4S)-6-bromo-2-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947173
(4R)-6-bromo-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947544
(4R)-6-bromo-2-(2-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947405
(4S)-2-(1,3-dimethylpyrazol-4-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104946903

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine (CID 104947268) is (4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine is CCc1nn(C)cc1C1C[C@H](N)c2cc(Br)ccc2O1.
What is the InChIKey of (4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is MQDYWHBGCAZFFB-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-13-11(8-19(2)18-13)15-7-12(17)10-6-9(16)4-5-14(10)20-15/h4-6,8,12,15H,3,7,17H2,1-2H3/t12-,15?/m0/s1.
What are the key properties of (4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine?
(4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 336.23 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-(3-ethyl-1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104947268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).