4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one

C22H20ClN5O4 — CID 26664163

IUPAC4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCc1cc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN5O4/c1-15-13-16(7-8-18(15)28(31)32)21(29)26-11-9-25(10-12-26)19-14-24-27(22(30)20(19)23)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3
InChIKeyWTUZOGIVGARNBX-UHFFFAOYSA-N
MW453.89 g/mol
LogP3.06
Rot. Bonds4

About 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one

4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 26664163) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID26664163
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCc1cc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN5O4/c1-15-13-16(7-8-18(15)28(31)32)21(29)26-11-9-25(10-12-26)19-14-24-27(22(30)20(19)23)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3
InChIKeyWTUZOGIVGARNBX-UHFFFAOYSA-N
XLogP3.06
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
4-chloro-5-[4-[3-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772255
4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26702611
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 26701139
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid
CID 45294211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one (CID 26664163) is 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one is Cc1cc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is WTUZOGIVGARNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-15-13-16(7-8-18(15)28(31)32)21(29)26-11-9-25(10-12-26)19-14-24-27(22(30)20(19)23)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 453.89 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 26664163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).