3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide

C21H21ClN6O4 — CID 25361189

IUPAC3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=O)c2ccccc12
InChIInChI=1S/C21H21ClN6O4/c1-23-20(29)19-15-4-2-3-5-16(15)21(30)27(24-19)13-25-8-10-26(11-9-25)17-7-6-14(22)12-18(17)28(31)32/h2-7,12H,8-11,13H2,1H3,(H,23,29)
InChIKeyQQIJHTIVUOOAIS-UHFFFAOYSA-N
MW456.89 g/mol
LogP2.10
Rot. Bonds5

About 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide

3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 25361189) has the molecular formula C21H21ClN6O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID25361189
Molecular FormulaC21H21ClN6O4
Molecular Weight456.89 g/mol
Exact Mass456.13
IUPAC Name3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=O)c2ccccc12
InChIInChI=1S/C21H21ClN6O4/c1-23-20(29)19-15-4-2-3-5-16(15)21(30)27(24-19)13-25-8-10-26(11-9-25)17-7-6-14(22)12-18(17)28(31)32/h2-7,12H,8-11,13H2,1H3,(H,23,29)
InChIKeyQQIJHTIVUOOAIS-UHFFFAOYSA-N
XLogP2.10
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 17495317
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
3-[[(2S)-2-ethylmorpholin-4-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 34895099
2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
CID 18132992
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4820411
2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
CID 27808810
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide
CID 133344893
(3-chloro-1-benzothiophen-2-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2893062
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide (CID 25361189) is 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide is CNC(=O)c1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=O)c2ccccc12.
What is the InChIKey of 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is QQIJHTIVUOOAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-23-20(29)19-15-4-2-3-5-16(15)21(30)27(24-19)13-25-8-10-26(11-9-25)17-7-6-14(22)12-18(17)28(31)32/h2-7,12H,8-11,13H2,1H3,(H,23,29).
What are the key properties of 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 456.89 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 25361189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).