5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol

C11H9N3OS — CID 117334249

IUPAC5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol
SMILESNc1[nH]ncc1-c1ccc2sccc2c1O
InChIInChI=1S/C11H9N3OS/c12-11-8(5-13-14-11)6-1-2-9-7(10(6)15)3-4-16-9/h1-5,15H,(H3,12,13,14)
InChIKeyMDPPKHBXUSORKT-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.58
Rot. Bonds1

About 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol

5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol (PubChem CID 117334249) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol.

Molecular Properties

Compound Name5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol
PubChem CID117334249
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol
SMILESNc1[nH]ncc1-c1ccc2sccc2c1O
InChIInChI=1S/C11H9N3OS/c12-11-8(5-13-14-11)6-1-2-9-7(10(6)15)3-4-16-9/h1-5,15H,(H3,12,13,14)
InChIKeyMDPPKHBXUSORKT-UHFFFAOYSA-N
XLogP2.58
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol?
The IUPAC name of 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol (CID 117334249) is 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol.
What is the SMILES notation for 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol?
The canonical SMILES for 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol is Nc1[nH]ncc1-c1ccc2sccc2c1O.
What is the InChIKey of 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol?
The InChIKey is MDPPKHBXUSORKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c12-11-8(5-13-14-11)6-1-2-9-7(10(6)15)3-4-16-9/h1-5,15H,(H3,12,13,14).
What are the key properties of 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol?
5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol has a molecular weight of 231.28 g/mol, XLogP of 2.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1H-pyrazol-4-yl)-1-benzothiophen-4-ol is sourced from PubChem (CID 117334249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).