2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol

C16H17BrN2OS — CID 114910804

IUPAC2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol
SMILESCc1nn(C)c(CC(C)(O)c2cc3ccccc3s2)c1Br
InChIInChI=1S/C16H17BrN2OS/c1-10-15(17)12(19(3)18-10)9-16(2,20)14-8-11-6-4-5-7-13(11)21-14/h4-8,20H,9H2,1-3H3
InChIKeyBKHHYZSARBZMJR-UHFFFAOYSA-N
MW365.30 g/mol
LogP4.16
Rot. Bonds3

About 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol

2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol (PubChem CID 114910804) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol
PubChem CID114910804
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol
SMILESCc1nn(C)c(CC(C)(O)c2cc3ccccc3s2)c1Br
InChIInChI=1S/C16H17BrN2OS/c1-10-15(17)12(19(3)18-10)9-16(2,20)14-8-11-6-4-5-7-13(11)21-14/h4-8,20H,9H2,1-3H3
InChIKeyBKHHYZSARBZMJR-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol?
The IUPAC name of 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol (CID 114910804) is 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol is Cc1nn(C)c(CC(C)(O)c2cc3ccccc3s2)c1Br.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol?
The InChIKey is BKHHYZSARBZMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-10-15(17)12(19(3)18-10)9-16(2,20)14-8-11-6-4-5-7-13(11)21-14/h4-8,20H,9H2,1-3H3.
What are the key properties of 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol?
2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol has a molecular weight of 365.30 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-1-(4-bromo-1,3-dimethylpyrazol-5-yl)propan-2-ol is sourced from PubChem (CID 114910804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).