5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C24H24ClN5O2 — CID 134802214

IUPAC5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C)N(C1CCN(C(=O)c3ccc(Cl)nc3)CC1)C2=O
InChIInChI=1S/C24H24ClN5O2/c1-15-21-16(2)29(24(32)22(21)30(27-15)19-6-4-3-5-7-19)18-10-12-28(13-11-18)23(31)17-8-9-20(25)26-14-17/h3-9,14,16,18H,10-13H2,1-2H3
InChIKeyVBLNAMKLXLKNGY-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.05
Rot. Bonds3

About 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one

5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134802214) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134802214
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C)N(C1CCN(C(=O)c3ccc(Cl)nc3)CC1)C2=O
InChIInChI=1S/C24H24ClN5O2/c1-15-21-16(2)29(24(32)22(21)30(27-15)19-6-4-3-5-7-19)18-10-12-28(13-11-18)23(31)17-8-9-20(25)26-14-17/h3-9,14,16,18H,10-13H2,1-2H3
InChIKeyVBLNAMKLXLKNGY-UHFFFAOYSA-N
XLogP4.05
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134802214) is 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(-c2ccccc2)c2c1C(C)N(C1CCN(C(=O)c3ccc(Cl)nc3)CC1)C2=O.
What is the InChIKey of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VBLNAMKLXLKNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-15-21-16(2)29(24(32)22(21)30(27-15)19-6-4-3-5-7-19)18-10-12-28(13-11-18)23(31)17-8-9-20(25)26-14-17/h3-9,14,16,18H,10-13H2,1-2H3.
What are the key properties of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 449.94 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134802214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).