3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one

C23H27ClN6O3S — CID 56641760

IUPAC3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccc(Cl)nn3)n2)CC1
InChIInChI=1S/C23H27ClN6O3S/c1-3-34(32,33)29-14-12-28(13-15-29)23(31)11-8-19-16-20(18-6-4-17(2)5-7-18)30(27-19)22-10-9-21(24)25-26-22/h4-7,9-10,16H,3,8,11-15H2,1-2H3
InChIKeyPVZHAMGYBRGIKC-UHFFFAOYSA-N
MW503.03 g/mol
LogP2.72
Rot. Bonds7

About 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one

3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 56641760) has the molecular formula C23H27ClN6O3S and a molecular weight of 503.03 g/mol. Its IUPAC name is 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID56641760
Molecular FormulaC23H27ClN6O3S
Molecular Weight503.03 g/mol
Exact Mass502.16
IUPAC Name3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccc(Cl)nn3)n2)CC1
InChIInChI=1S/C23H27ClN6O3S/c1-3-34(32,33)29-14-12-28(13-15-29)23(31)11-8-19-16-20(18-6-4-17(2)5-7-18)30(27-19)22-10-9-21(24)25-26-22/h4-7,9-10,16H,3,8,11-15H2,1-2H3
InChIKeyPVZHAMGYBRGIKC-UHFFFAOYSA-N
XLogP2.72
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one (CID 56641760) is 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one is CCS(=O)(=O)N1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccc(Cl)nn3)n2)CC1.
What is the InChIKey of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is PVZHAMGYBRGIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3S/c1-3-34(32,33)29-14-12-28(13-15-29)23(31)11-8-19-16-20(18-6-4-17(2)5-7-18)30(27-19)22-10-9-21(24)25-26-22/h4-7,9-10,16H,3,8,11-15H2,1-2H3.
What are the key properties of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one?
3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 503.03 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-1-(4-ethylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 56641760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).