1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid

C23H23Cl2N5O4 — CID 67072532

IUPAC1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid
SMILESCCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(Cl)c(Cl)c4)nc3C(=O)O)CC2)nc1
InChIInChI=1S/C23H23Cl2N5O4/c1-2-3-14-12-26-23(27-13-14)29-8-6-16(7-9-29)34-19-11-20(31)30(28-21(19)22(32)33)15-4-5-17(24)18(25)10-15/h4-5,10-13,16H,2-3,6-9H2,1H3,(H,32,33)
InChIKeyZSCHTZGQZLTNBU-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.03
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid

1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid (PubChem CID 67072532) has the molecular formula C23H23Cl2N5O4 and a molecular weight of 504.37 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid
PubChem CID67072532
Molecular FormulaC23H23Cl2N5O4
Molecular Weight504.37 g/mol
Exact Mass503.11
IUPAC Name1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid
SMILESCCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(Cl)c(Cl)c4)nc3C(=O)O)CC2)nc1
InChIInChI=1S/C23H23Cl2N5O4/c1-2-3-14-12-26-23(27-13-14)29-8-6-16(7-9-29)34-19-11-20(31)30(28-21(19)22(32)33)15-4-5-17(24)18(25)10-15/h4-5,10-13,16H,2-3,6-9H2,1H3,(H,32,33)
InChIKeyZSCHTZGQZLTNBU-UHFFFAOYSA-N
XLogP4.03
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid (CID 67072532) is 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid is CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(Cl)c(Cl)c4)nc3C(=O)O)CC2)nc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid?
The InChIKey is ZSCHTZGQZLTNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4/c1-2-3-14-12-26-23(27-13-14)29-8-6-16(7-9-29)34-19-11-20(31)30(28-21(19)22(32)33)15-4-5-17(24)18(25)10-15/h4-5,10-13,16H,2-3,6-9H2,1H3,(H,32,33).
What are the key properties of 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid?
1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid has a molecular weight of 504.37 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylic acid is sourced from PubChem (CID 67072532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).