5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C26H28ClN5O — CID 134803830

IUPAC5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CCN(Cc3ccc(Cl)nc3)CC1)C2=O
InChIInChI=1S/C26H28ClN5O/c1-17-23-24(19-8-9-19)31(26(33)25(23)32(29-17)21-5-3-2-4-6-21)20-11-13-30(14-12-20)16-18-7-10-22(27)28-15-18/h2-7,10,15,19-20,24H,8-9,11-14,16H2,1H3
InChIKeyAGLJNFRWDZQMIM-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.80
Rot. Bonds5

About 5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one

5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134803830) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134803830
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CCN(Cc3ccc(Cl)nc3)CC1)C2=O
InChIInChI=1S/C26H28ClN5O/c1-17-23-24(19-8-9-19)31(26(33)25(23)32(29-17)21-5-3-2-4-6-21)20-11-13-30(14-12-20)16-18-7-10-22(27)28-15-18/h2-7,10,15,19-20,24H,8-9,11-14,16H2,1H3
InChIKeyAGLJNFRWDZQMIM-UHFFFAOYSA-N
XLogP4.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.80
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-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134803830) is 5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CCN(Cc3ccc(Cl)nc3)CC1)C2=O.
What is the InChIKey of 5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is AGLJNFRWDZQMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-17-23-24(19-8-9-19)31(26(33)25(23)32(29-17)21-5-3-2-4-6-21)20-11-13-30(14-12-20)16-18-7-10-22(27)28-15-18/h2-7,10,15,19-20,24H,8-9,11-14,16H2,1H3.
What are the key properties of 5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 462.00 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134803830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).