2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol

C19H18BrN3O2S — CID 167758902

IUPAC2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol
SMILESOCCn1nc(-c2cccs2)cc1NCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C19H18BrN3O2S/c20-15-3-4-17-14(9-15)8-13(12-25-17)11-21-19-10-16(18-2-1-7-26-18)22-23(19)5-6-24/h1-4,7-10,21,24H,5-6,11-12H2
InChIKeyKYWPJTKSNBHPBQ-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.25
Rot. Bonds6

About 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol

2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol (PubChem CID 167758902) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol
PubChem CID167758902
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol
SMILESOCCn1nc(-c2cccs2)cc1NCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C19H18BrN3O2S/c20-15-3-4-17-14(9-15)8-13(12-25-17)11-21-19-10-16(18-2-1-7-26-18)22-23(19)5-6-24/h1-4,7-10,21,24H,5-6,11-12H2
InChIKeyKYWPJTKSNBHPBQ-UHFFFAOYSA-N
XLogP4.25
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol (CID 167758902) is 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol is OCCn1nc(-c2cccs2)cc1NCC1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol?
The InChIKey is KYWPJTKSNBHPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c20-15-3-4-17-14(9-15)8-13(12-25-17)11-21-19-10-16(18-2-1-7-26-18)22-23(19)5-6-24/h1-4,7-10,21,24H,5-6,11-12H2.
What are the key properties of 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol?
2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol has a molecular weight of 432.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-bromo-2H-chromen-3-yl)methylamino]-3-thiophen-2-ylpyrazol-1-yl]ethanol is sourced from PubChem (CID 167758902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).