1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone

C28H21N3OS — CID 102158578

IUPAC1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc3ccccc3c2)cc1-c1ccc2c(c1)Sc1ccccc1N2C
InChIInChI=1S/C28H21N3OS/c1-18(32)31-26(17-23(29-31)21-12-11-19-7-3-4-8-20(19)15-21)22-13-14-25-28(16-22)33-27-10-6-5-9-24(27)30(25)2/h3-17H,1-2H3
InChIKeyHHUIFWPIZYPWFM-UHFFFAOYSA-N
MW447.56 g/mol
LogP7.26
Rot. Bonds2

About 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone

1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone (PubChem CID 102158578) has the molecular formula C28H21N3OS and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone
PubChem CID102158578
Molecular FormulaC28H21N3OS
Molecular Weight447.56 g/mol
Exact Mass447.14
IUPAC Name1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc3ccccc3c2)cc1-c1ccc2c(c1)Sc1ccccc1N2C
InChIInChI=1S/C28H21N3OS/c1-18(32)31-26(17-23(29-31)21-12-11-19-7-3-4-8-20(19)15-21)22-13-14-25-28(16-22)33-27-10-6-5-9-24(27)30(25)2/h3-17H,1-2H3
InChIKeyHHUIFWPIZYPWFM-UHFFFAOYSA-N
XLogP7.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone (CID 102158578) is 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone is CC(=O)n1nc(-c2ccc3ccccc3c2)cc1-c1ccc2c(c1)Sc1ccccc1N2C.
What is the InChIKey of 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone?
The InChIKey is HHUIFWPIZYPWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3OS/c1-18(32)31-26(17-23(29-31)21-12-11-19-7-3-4-8-20(19)15-21)22-13-14-25-28(16-22)33-27-10-6-5-9-24(27)30(25)2/h3-17H,1-2H3.
What are the key properties of 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone?
1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone has a molecular weight of 447.56 g/mol, XLogP of 7.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(10-methylphenothiazin-3-yl)-3-naphthalen-2-ylpyrazol-1-yl]ethanone is sourced from PubChem (CID 102158578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).