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

C21H19ClFN5O3 — CID 133330827

IUPAC4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(Nc3ccccc3F)CC2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19ClFN5O3/c22-20-19(13-24-27(21(20)29)15-5-7-16(8-6-15)28(30)31)26-11-9-14(10-12-26)25-18-4-2-1-3-17(18)23/h1-8,13-14,25H,9-12H2
InChIKeyJEJLMWQRVDOILX-UHFFFAOYSA-N
MW443.87 g/mol
LogP4.01
Rot. Bonds5

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

4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133330827) has the molecular formula C21H19ClFN5O3 and a molecular weight of 443.87 g/mol. Its IUPAC name is 4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133330827
Molecular FormulaC21H19ClFN5O3
Molecular Weight443.87 g/mol
Exact Mass443.12
IUPAC Name4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(Nc3ccccc3F)CC2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19ClFN5O3/c22-20-19(13-24-27(21(20)29)15-5-7-16(8-6-15)28(30)31)26-11-9-14(10-12-26)25-18-4-2-1-3-17(18)23/h1-8,13-14,25H,9-12H2
InChIKeyJEJLMWQRVDOILX-UHFFFAOYSA-N
XLogP4.01
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one (CID 133330827) is 4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one is O=c1c(Cl)c(N2CCC(Nc3ccccc3F)CC2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is JEJLMWQRVDOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3/c22-20-19(13-24-27(21(20)29)15-5-7-16(8-6-15)28(30)31)26-11-9-14(10-12-26)25-18-4-2-1-3-17(18)23/h1-8,13-14,25H,9-12H2.
What are the key properties of 4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 443.87 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133330827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).