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

C23H21ClN8O3 — CID 55681109

IUPAC4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cn3cnc(-c4ccc([N+](=O)[O-])cc4)n3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C23H21ClN8O3/c24-21-20(14-26-31(23(21)33)18-4-2-1-3-5-18)29-12-10-28(11-13-29)16-30-15-25-22(27-30)17-6-8-19(9-7-17)32(34)35/h1-9,14-15H,10-13,16H2
InChIKeyTZIZKVCINSRJET-UHFFFAOYSA-N
MW492.93 g/mol
LogP2.83
Rot. Bonds6

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

4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 55681109) has the molecular formula C23H21ClN8O3 and a molecular weight of 492.93 g/mol. Its IUPAC name is 4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID55681109
Molecular FormulaC23H21ClN8O3
Molecular Weight492.93 g/mol
Exact Mass492.14
IUPAC Name4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cn3cnc(-c4ccc([N+](=O)[O-])cc4)n3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C23H21ClN8O3/c24-21-20(14-26-31(23(21)33)18-4-2-1-3-5-18)29-12-10-28(11-13-29)16-30-15-25-22(27-30)17-6-8-19(9-7-17)32(34)35/h1-9,14-15H,10-13,16H2
InChIKeyTZIZKVCINSRJET-UHFFFAOYSA-N
XLogP2.83
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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CID 133283944
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4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one (CID 55681109) is 4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one is O=c1c(Cl)c(N2CCN(Cn3cnc(-c4ccc([N+](=O)[O-])cc4)n3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is TZIZKVCINSRJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O3/c24-21-20(14-26-31(23(21)33)18-4-2-1-3-5-18)29-12-10-28(11-13-29)16-30-15-25-22(27-30)17-6-8-19(9-7-17)32(34)35/h1-9,14-15H,10-13,16H2.
What are the key properties of 4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 492.93 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 55681109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).