10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine

C27H21N3S — CID 11991060

IUPAC10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine
SMILESCN1c2ccccc2Sc2cc(-c3cc(-c4ccc5ccccc5c4)nn3C)ccc21
InChIInChI=1S/C27H21N3S/c1-29-23-9-5-6-10-26(23)31-27-16-21(13-14-24(27)29)25-17-22(28-30(25)2)20-12-11-18-7-3-4-8-19(18)15-20/h3-17H,1-2H3
InChIKeyDJTQWOWULBGYJA-UHFFFAOYSA-N
MW419.55 g/mol
LogP7.14
Rot. Bonds2

About 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine

10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine (PubChem CID 11991060) has the molecular formula C27H21N3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine.

Molecular Properties

Compound Name10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine
PubChem CID11991060
Molecular FormulaC27H21N3S
Molecular Weight419.55 g/mol
Exact Mass419.15
IUPAC Name10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine
SMILESCN1c2ccccc2Sc2cc(-c3cc(-c4ccc5ccccc5c4)nn3C)ccc21
InChIInChI=1S/C27H21N3S/c1-29-23-9-5-6-10-26(23)31-27-16-21(13-14-24(27)29)25-17-22(28-30(25)2)20-12-11-18-7-3-4-8-19(18)15-20/h3-17H,1-2H3
InChIKeyDJTQWOWULBGYJA-UHFFFAOYSA-N
XLogP7.14
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine?
The IUPAC name of 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine (CID 11991060) is 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine.
What is the SMILES notation for 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine?
The canonical SMILES for 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine is CN1c2ccccc2Sc2cc(-c3cc(-c4ccc5ccccc5c4)nn3C)ccc21.
What is the InChIKey of 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine?
The InChIKey is DJTQWOWULBGYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3S/c1-29-23-9-5-6-10-26(23)31-27-16-21(13-14-24(27)29)25-17-22(28-30(25)2)20-12-11-18-7-3-4-8-19(18)15-20/h3-17H,1-2H3.
What are the key properties of 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine?
10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine has a molecular weight of 419.55 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)phenothiazine is sourced from PubChem (CID 11991060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).