[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone

C18H17N7O3 — CID 90539348

IUPAC[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIInChI=1S/C18H17N7O3/c26-18(14-2-1-3-15(12-14)25(27)28)23-10-8-22(9-11-23)16-4-5-17(21-20-16)24-7-6-19-13-24/h1-7,12-13H,8-11H2
InChIKeyQNYNSFBWJMLQQN-UHFFFAOYSA-N
MW379.38 g/mol
LogP1.53
Rot. Bonds4

About [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone

[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 90539348) has the molecular formula C18H17N7O3 and a molecular weight of 379.38 g/mol. Its IUPAC name is [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID90539348
Molecular FormulaC18H17N7O3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIInChI=1S/C18H17N7O3/c26-18(14-2-1-3-15(12-14)25(27)28)23-10-8-22(9-11-23)16-4-5-17(21-20-16)24-7-6-19-13-24/h1-7,12-13H,8-11H2
InChIKeyQNYNSFBWJMLQQN-UHFFFAOYSA-N
XLogP1.53
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
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

(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 90539530
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 121053630
(3,4-difluorophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 90539451
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90533257
[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 122342877
(2-chloro-3-pyridinyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 90539357
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 121073744
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
3-imidazol-1-yl-6-(3-nitrophenoxy)pyridazine
CID 19095563
(3-fluorophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700227
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429

Frequently Asked Questions

What is the IUPAC name of [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 90539348) is [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(-n3ccnc3)nn2)CC1.
What is the InChIKey of [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is QNYNSFBWJMLQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3/c26-18(14-2-1-3-15(12-14)25(27)28)23-10-8-22(9-11-23)16-4-5-17(21-20-16)24-7-6-19-13-24/h1-7,12-13H,8-11H2.
What are the key properties of [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 379.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 90539348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).