4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one

C20H21ClN6O4 — CID 133395840

IUPAC4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCn1ccnc1C(O)C1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H21ClN6O4/c1-24-11-8-22-19(24)18(28)13-6-9-25(10-7-13)16-12-23-26(20(29)17(16)21)14-2-4-15(5-3-14)27(30)31/h2-5,8,11-13,18,28H,6-7,9-10H2,1H3
InChIKeyXFOCZFKSVVXCTQ-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.48
Rot. Bonds5

About 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133395840) has the molecular formula C20H21ClN6O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133395840
Molecular FormulaC20H21ClN6O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Name4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCn1ccnc1C(O)C1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H21ClN6O4/c1-24-11-8-22-19(24)18(28)13-6-9-25(10-7-13)16-12-23-26(20(29)17(16)21)14-2-4-15(5-3-14)27(30)31/h2-5,8,11-13,18,28H,6-7,9-10H2,1H3
InChIKeyXFOCZFKSVVXCTQ-UHFFFAOYSA-N
XLogP2.48
TPSA119.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one (CID 133395840) is 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one is Cn1ccnc1C(O)C1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is XFOCZFKSVVXCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O4/c1-24-11-8-22-19(24)18(28)13-6-9-25(10-7-13)16-12-23-26(20(29)17(16)21)14-2-4-15(5-3-14)27(30)31/h2-5,8,11-13,18,28H,6-7,9-10H2,1H3.
What are the key properties of 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 444.88 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133395840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).