1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol

C20H20BrN3OS — CID 2897119

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
SMILESCc1nn(CC(O)CN2c3ccccc3Sc3ccccc32)c(C)c1Br
InChIInChI=1S/C20H20BrN3OS/c1-13-20(21)14(2)24(22-13)12-15(25)11-23-16-7-3-5-9-18(16)26-19-10-6-4-8-17(19)23/h3-10,15,25H,11-12H2,1-2H3
InChIKeyGPGOSCYGHUNOLB-UHFFFAOYSA-N
MW430.37 g/mol
LogP4.93
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol (PubChem CID 2897119) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
PubChem CID2897119
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
SMILESCc1nn(CC(O)CN2c3ccccc3Sc3ccccc32)c(C)c1Br
InChIInChI=1S/C20H20BrN3OS/c1-13-20(21)14(2)24(22-13)12-15(25)11-23-16-7-3-5-9-18(16)26-19-10-6-4-8-17(19)23/h3-10,15,25H,11-12H2,1-2H3
InChIKeyGPGOSCYGHUNOLB-UHFFFAOYSA-N
XLogP4.93
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
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 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol (CID 2897119) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol is Cc1nn(CC(O)CN2c3ccccc3Sc3ccccc32)c(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
The InChIKey is GPGOSCYGHUNOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS/c1-13-20(21)14(2)24(22-13)12-15(25)11-23-16-7-3-5-9-18(16)26-19-10-6-4-8-17(19)23/h3-10,15,25H,11-12H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol has a molecular weight of 430.37 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol is sourced from PubChem (CID 2897119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).