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

C24H29ClN6O3 — CID 164896816

IUPAC6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCC(C)N1CCC(CO)(NC(=O)c2cc(-c3ccc(Cl)cc3)nn(-c3cnn(C)c3)c2=O)CC1
InChIInChI=1S/C24H29ClN6O3/c1-16(2)30-10-8-24(15-32,9-11-30)27-22(33)20-12-21(17-4-6-18(25)7-5-17)28-31(23(20)34)19-13-26-29(3)14-19/h4-7,12-14,16,32H,8-11,15H2,1-3H3,(H,27,33)
InChIKeyAHEGADUMYADJHW-UHFFFAOYSA-N
MW484.99 g/mol
LogP2.25
Rot. Bonds6

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

6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (PubChem CID 164896816) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
PubChem CID164896816
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Name6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCC(C)N1CCC(CO)(NC(=O)c2cc(-c3ccc(Cl)cc3)nn(-c3cnn(C)c3)c2=O)CC1
InChIInChI=1S/C24H29ClN6O3/c1-16(2)30-10-8-24(15-32,9-11-30)27-22(33)20-12-21(17-4-6-18(25)7-5-17)28-31(23(20)34)19-13-26-29(3)14-19/h4-7,12-14,16,32H,8-11,15H2,1-3H3,(H,27,33)
InChIKeyAHEGADUMYADJHW-UHFFFAOYSA-N
XLogP2.25
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (CID 164896816) is 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is CC(C)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-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The InChIKey is AHEGADUMYADJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3/c1-16(2)30-10-8-24(15-32,9-11-30)27-22(33)20-12-21(17-4-6-18(25)7-5-17)28-31(23(20)34)19-13-26-29(3)14-19/h4-7,12-14,16,32H,8-11,15H2,1-3H3,(H,27,33).
What are the key properties of 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide has a molecular weight of 484.99 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 164896816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).