(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol

C15H17BrN2OS — CID 105128412

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol
SMILESCC(C)n1ncc(Br)c1C(O)C1Cc2ccccc2S1
InChIInChI=1S/C15H17BrN2OS/c1-9(2)18-14(11(16)8-17-18)15(19)13-7-10-5-3-4-6-12(10)20-13/h3-6,8-9,13,15,19H,7H2,1-2H3
InChIKeyXNTZIKPYIDGKTE-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.98
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol (PubChem CID 105128412) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol
PubChem CID105128412
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol
SMILESCC(C)n1ncc(Br)c1C(O)C1Cc2ccccc2S1
InChIInChI=1S/C15H17BrN2OS/c1-9(2)18-14(11(16)8-17-18)15(19)13-7-10-5-3-4-6-12(10)20-13/h3-6,8-9,13,15,19H,7H2,1-2H3
InChIKeyXNTZIKPYIDGKTE-UHFFFAOYSA-N
XLogP3.98
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol (CID 105128412) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol is CC(C)n1ncc(Br)c1C(O)C1Cc2ccccc2S1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol?
The InChIKey is XNTZIKPYIDGKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-9(2)18-14(11(16)8-17-18)15(19)13-7-10-5-3-4-6-12(10)20-13/h3-6,8-9,13,15,19H,7H2,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol has a molecular weight of 353.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 105128412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).