5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one

C18H17N3O2S — CID 91935014

IUPAC5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CCOc2ccc3c(c2)Sc2ccccc2N3)[nH]1
InChIInChI=1S/C18H17N3O2S/c1-12-10-18(22)21(20-12)8-9-23-13-6-7-15-17(11-13)24-16-5-3-2-4-14(16)19-15/h2-7,10-11,19-20H,8-9H2,1H3
InChIKeyQAZFNXDENMACEF-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.77
Rot. Bonds4

About 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one

5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one (PubChem CID 91935014) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one
PubChem CID91935014
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CCOc2ccc3c(c2)Sc2ccccc2N3)[nH]1
InChIInChI=1S/C18H17N3O2S/c1-12-10-18(22)21(20-12)8-9-23-13-6-7-15-17(11-13)24-16-5-3-2-4-14(16)19-15/h2-7,10-11,19-20H,8-9H2,1H3
InChIKeyQAZFNXDENMACEF-UHFFFAOYSA-N
XLogP3.77
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one (CID 91935014) is 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one is Cc1cc(=O)n(CCOc2ccc3c(c2)Sc2ccccc2N3)[nH]1.
What is the InChIKey of 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one?
The InChIKey is QAZFNXDENMACEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-10-18(22)21(20-12)8-9-23-13-6-7-15-17(11-13)24-16-5-3-2-4-14(16)19-15/h2-7,10-11,19-20H,8-9H2,1H3.
What are the key properties of 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one?
5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one has a molecular weight of 339.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(10H-phenothiazin-3-yloxy)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 91935014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).