1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H30N6O3S — CID 139465267

About 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 139465267) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 139465267
• Molecular Formula: C25H30N6O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.21
• IUPAC Name: 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c3cnccc32)C1
• InChI: InChI=1S/C25H30N6O3S/c1-3-24(32)29-12-4-5-21(18-29)31-23-10-11-26-17-22(23)25(27-31)19-6-8-20(9-7-19)28-13-15-30(16-14-28)35(2,33)34/h3,6-11,17,21H,1,4-5,12-16,18H2,2H3/t21-/m1/s1
• InChIKey: PTZXELRTJAPRDH-OAQYLSRUSA-N
• XLogP: 2.53
• TPSA: 91.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 139465267) is 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c3cnccc32)C1.

What is the InChIKey of 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is PTZXELRTJAPRDH-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-3-24(32)29-12-4-5-21(18-29)31-23-10-11-26-17-22(23)25(27-31)19-6-8-20(9-7-19)28-13-15-30(16-14-28)35(2,33)34/h3,6-11,17,21H,1,4-5,12-16,18H2,2H3/t21-/m1/s1.

What are the key properties of 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 494.62 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).