2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one

C15H17N3OS — CID 70681130

IUPAC2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
SMILESO=C1NCC2(CCCCC2)c2sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C15H17N3OS/c19-14-11-6-12(10-7-17-18-8-10)20-13(11)15(9-16-14)4-2-1-3-5-15/h6-8H,1-5,9H2,(H,16,19)(H,17,18)
InChIKeyNMLDLTSSSQIKPN-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.08
Rot. Bonds1

About 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one

2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one (PubChem CID 70681130) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
PubChem CID70681130
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
SMILESO=C1NCC2(CCCCC2)c2sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C15H17N3OS/c19-14-11-6-12(10-7-17-18-8-10)20-13(11)15(9-16-14)4-2-1-3-5-15/h6-8H,1-5,9H2,(H,16,19)(H,17,18)
InChIKeyNMLDLTSSSQIKPN-UHFFFAOYSA-N
XLogP3.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
The IUPAC name of 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one (CID 70681130) is 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one is O=C1NCC2(CCCCC2)c2sc(-c3cn[nH]c3)cc21.
What is the InChIKey of 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
The InChIKey is NMLDLTSSSQIKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c19-14-11-6-12(10-7-17-18-8-10)20-13(11)15(9-16-14)4-2-1-3-5-15/h6-8H,1-5,9H2,(H,16,19)(H,17,18).
What are the key properties of 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one has a molecular weight of 287.39 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one is sourced from PubChem (CID 70681130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).