[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone

C19H19N7O3 — CID 121034121

IUPAC[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1ccn(-c2ccc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nn2)n1
InChIInChI=1S/C19H19N7O3/c1-14-8-9-25(22-14)18-7-6-17(20-21-18)23-10-12-24(13-11-23)19(27)15-4-2-3-5-16(15)26(28)29/h2-9H,10-13H2,1H3
InChIKeyZQEIAPOIRHYBPM-UHFFFAOYSA-N
MW393.41 g/mol
LogP1.84
Rot. Bonds4

About [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone

[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 121034121) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID121034121
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1ccn(-c2ccc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nn2)n1
InChIInChI=1S/C19H19N7O3/c1-14-8-9-25(22-14)18-7-6-17(20-21-18)23-10-12-24(13-11-23)19(27)15-4-2-3-5-16(15)26(28)29/h2-9H,10-13H2,1H3
InChIKeyZQEIAPOIRHYBPM-UHFFFAOYSA-N
XLogP1.84
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.84
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-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenoxyphenyl)methanone
CID 122345851
(2,5-dichlorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034120
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
[6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate
CID 67417886
(2-methylimidazo[1,2-a]pyridin-3-yl)-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122345889
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 56922896
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylethanone
CID 70703419
N,N-dimethyl-4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carboxamide
CID 133291071
(3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone
CID 969165
2-methyl-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylpropan-1-one
CID 133290882
(3,4-difluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122345832
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone (CID 121034121) is [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone is Cc1ccn(-c2ccc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nn2)n1.
What is the InChIKey of [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is ZQEIAPOIRHYBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-14-8-9-25(22-14)18-7-6-17(20-21-18)23-10-12-24(13-11-23)19(27)15-4-2-3-5-16(15)26(28)29/h2-9H,10-13H2,1H3.
What are the key properties of [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 393.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 121034121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).