2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone

C29H21ClN4O3S — CID 3061190

IUPAC2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
SMILESO=C(CN1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C29H21ClN4O3S/c30-21-13-9-19(10-14-21)23-17-26(20-11-15-22(16-12-20)34(36)37)32(31-23)18-29(35)33-24-5-1-3-7-27(24)38-28-8-4-2-6-25(28)33/h1-16,26H,17-18H2
InChIKeyTXYQYMYIETWWHJ-UHFFFAOYSA-N
MW541.03 g/mol
LogP7.23
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone

2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone (PubChem CID 3061190) has the molecular formula C29H21ClN4O3S and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
PubChem CID3061190
Molecular FormulaC29H21ClN4O3S
Molecular Weight541.03 g/mol
Exact Mass540.10
IUPAC Name2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
SMILESO=C(CN1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C29H21ClN4O3S/c30-21-13-9-19(10-14-21)23-17-26(20-11-15-22(16-12-20)34(36)37)32(31-23)18-29(35)33-24-5-1-3-7-27(24)38-28-8-4-2-6-25(28)33/h1-16,26H,17-18H2
InChIKeyTXYQYMYIETWWHJ-UHFFFAOYSA-N
XLogP7.23
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 57.23
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 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone (CID 3061190) is 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone is O=C(CN1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone?
The InChIKey is TXYQYMYIETWWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4O3S/c30-21-13-9-19(10-14-21)23-17-26(20-11-15-22(16-12-20)34(36)37)32(31-23)18-29(35)33-24-5-1-3-7-27(24)38-28-8-4-2-6-25(28)33/h1-16,26H,17-18H2.
What are the key properties of 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone?
2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone has a molecular weight of 541.03 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 3061190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).