10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine

C23H18N4O2S — CID 11991061

IUPAC10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine
SMILESCN1c2ccccc2Sc2cc(-c3cc(-c4cccc([N+](=O)[O-])c4)n(C)n3)ccc21
InChIInChI=1S/C23H18N4O2S/c1-25-19-8-3-4-9-22(19)30-23-13-15(10-11-20(23)25)18-14-21(26(2)24-18)16-6-5-7-17(12-16)27(28)29/h3-14H,1-2H3
InChIKeyFIPBMBCHEDGXRE-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.89
Rot. Bonds3

About 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine

10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine (PubChem CID 11991061) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine.

Molecular Properties

Compound Name10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine
PubChem CID11991061
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine
SMILESCN1c2ccccc2Sc2cc(-c3cc(-c4cccc([N+](=O)[O-])c4)n(C)n3)ccc21
InChIInChI=1S/C23H18N4O2S/c1-25-19-8-3-4-9-22(19)30-23-13-15(10-11-20(23)25)18-14-21(26(2)24-18)16-6-5-7-17(12-16)27(28)29/h3-14H,1-2H3
InChIKeyFIPBMBCHEDGXRE-UHFFFAOYSA-N
XLogP5.89
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine?
The IUPAC name of 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine (CID 11991061) is 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine.
What is the SMILES notation for 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine?
The canonical SMILES for 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine is CN1c2ccccc2Sc2cc(-c3cc(-c4cccc([N+](=O)[O-])c4)n(C)n3)ccc21.
What is the InChIKey of 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine?
The InChIKey is FIPBMBCHEDGXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-25-19-8-3-4-9-22(19)30-23-13-15(10-11-20(23)25)18-14-21(26(2)24-18)16-6-5-7-17(12-16)27(28)29/h3-14H,1-2H3.
What are the key properties of 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine?
10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine has a molecular weight of 414.49 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3-[1-methyl-5-(3-nitrophenyl)pyrazol-3-yl]phenothiazine is sourced from PubChem (CID 11991061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).