5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one

C26H28ClN5O2 — CID 134803511

IUPAC5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CCCN(C(=O)c3ccc(Cl)nc3)C1)C2=O
InChIInChI=1S/C26H28ClN5O2/c1-16(2)23-22-17(3)29-32(19-8-5-4-6-9-19)24(22)26(34)31(23)20-10-7-13-30(15-20)25(33)18-11-12-21(27)28-14-18/h4-6,8-9,11-12,14,16,20,23H,7,10,13,15H2,1-3H3
InChIKeyYGFNHJNBSRSFOF-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.69
Rot. Bonds4

About 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one

5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134803511) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134803511
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CCCN(C(=O)c3ccc(Cl)nc3)C1)C2=O
InChIInChI=1S/C26H28ClN5O2/c1-16(2)23-22-17(3)29-32(19-8-5-4-6-9-19)24(22)26(34)31(23)20-10-7-13-30(15-20)25(33)18-11-12-21(27)28-14-18/h4-6,8-9,11-12,14,16,20,23H,7,10,13,15H2,1-3H3
InChIKeyYGFNHJNBSRSFOF-UHFFFAOYSA-N
XLogP4.69
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.69
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-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134803511) is 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CCCN(C(=O)c3ccc(Cl)nc3)C1)C2=O.
What is the InChIKey of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is YGFNHJNBSRSFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-16(2)23-22-17(3)29-32(19-8-5-4-6-9-19)24(22)26(34)31(23)20-10-7-13-30(15-20)25(33)18-11-12-21(27)28-14-18/h4-6,8-9,11-12,14,16,20,23H,7,10,13,15H2,1-3H3.
What are the key properties of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 478.00 g/mol, XLogP of 4.69, 4 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-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134803511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).