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

C23H25ClN6O4 — CID 164896802

IUPACN-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCC(=O)N1CCC(CO)(NC(=O)c2cc(-c3ccc(Cl)cc3)nn(-c3cnn(C)c3)c2=O)CC1
InChIInChI=1S/C23H25ClN6O4/c1-15(32)29-9-7-23(14-31,8-10-29)26-21(33)19-11-20(16-3-5-17(24)6-4-16)27-30(22(19)34)18-12-25-28(2)13-18/h3-6,11-13,31H,7-10,14H2,1-2H3,(H,26,33)
InChIKeyOTPMVWKLRXCMEK-UHFFFAOYSA-N
MW484.94 g/mol
LogP1.39
Rot. Bonds5

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

N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (PubChem CID 164896802) has the molecular formula C23H25ClN6O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
PubChem CID164896802
Molecular FormulaC23H25ClN6O4
Molecular Weight484.94 g/mol
Exact Mass484.16
IUPAC NameN-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCC(=O)N1CCC(CO)(NC(=O)c2cc(-c3ccc(Cl)cc3)nn(-c3cnn(C)c3)c2=O)CC1
InChIInChI=1S/C23H25ClN6O4/c1-15(32)29-9-7-23(14-31,8-10-29)26-21(33)19-11-20(16-3-5-17(24)6-4-16)27-30(22(19)34)18-12-25-28(2)13-18/h3-6,11-13,31H,7-10,14H2,1-2H3,(H,26,33)
InChIKeyOTPMVWKLRXCMEK-UHFFFAOYSA-N
XLogP1.39
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-(methylcarbamoyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896892
6-(4-chlorophenyl)-N-[1-ethyl-4-(hydroxymethyl)piperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896850
6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896816
6-(4-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135304175
6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-3-oxopyridazine-4-carboxamide
CID 175278146
N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167517948
[2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate
CID 175278092
6-(4-chlorophenyl)-N-[(1S)-2-hydroxycyclopentyl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 147983067
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896875
6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 155351363
6-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)propyl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896836
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 142411203

Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (CID 164896802) is N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is CC(=O)N1CCC(CO)(NC(=O)c2cc(-c3ccc(Cl)cc3)nn(-c3cnn(C)c3)c2=O)CC1.
What is the InChIKey of N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The InChIKey is OTPMVWKLRXCMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4/c1-15(32)29-9-7-23(14-31,8-10-29)26-21(33)19-11-20(16-3-5-17(24)6-4-16)27-30(22(19)34)18-12-25-28(2)13-18/h3-6,11-13,31H,7-10,14H2,1-2H3,(H,26,33).
What are the key properties of N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide has a molecular weight of 484.94 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 164896802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).