6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

C23H26ClN7O4 — CID 164896892

IUPAC6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCNC(=O)N1CCC(CO)(NC(=O)c2cc(-c3ccc(Cl)cc3)nn(-c3cnn(C)c3)c2=O)CC1
InChIInChI=1S/C23H26ClN7O4/c1-25-22(35)30-9-7-23(14-32,8-10-30)27-20(33)18-11-19(15-3-5-16(24)6-4-15)28-31(21(18)34)17-12-26-29(2)13-17/h3-6,11-13,32H,7-10,14H2,1-2H3,(H,25,35)(H,27,33)
InChIKeyCUCLNIKMVVXNCF-UHFFFAOYSA-N
MW499.96 g/mol
LogP1.18
Rot. Bonds5

About 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (PubChem CID 164896892) has the molecular formula C23H26ClN7O4 and a molecular weight of 499.96 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
PubChem CID164896892
Molecular FormulaC23H26ClN7O4
Molecular Weight499.96 g/mol
Exact Mass499.17
IUPAC Name6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCNC(=O)N1CCC(CO)(NC(=O)c2cc(-c3ccc(Cl)cc3)nn(-c3cnn(C)c3)c2=O)CC1
InChIInChI=1S/C23H26ClN7O4/c1-25-22(35)30-9-7-23(14-32,8-10-30)27-20(33)18-11-19(15-3-5-16(24)6-4-15)28-31(21(18)34)17-12-26-29(2)13-17/h3-6,11-13,32H,7-10,14H2,1-2H3,(H,25,35)(H,27,33)
InChIKeyCUCLNIKMVVXNCF-UHFFFAOYSA-N
XLogP1.18
TPSA134.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (CID 164896892) is 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is CNC(=O)N1CCC(CO)(NC(=O)c2cc(-c3ccc(Cl)cc3)nn(-c3cnn(C)c3)c2=O)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The InChIKey is CUCLNIKMVVXNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O4/c1-25-22(35)30-9-7-23(14-32,8-10-30)27-20(33)18-11-19(15-3-5-16(24)6-4-15)28-31(21(18)34)17-12-26-29(2)13-17/h3-6,11-13,32H,7-10,14H2,1-2H3,(H,25,35)(H,27,33).
What are the key properties of 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide has a molecular weight of 499.96 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 164896892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).