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

C25H25ClN4O2 — CID 134803514

IUPAC5-[1-(2-chlorobenzoyl)azetidin-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(C1CN(C(=O)c3ccccc3Cl)C1)C2=O
InChIInChI=1S/C25H25ClN4O2/c1-15(2)22-21-16(3)27-30(17-9-5-4-6-10-17)23(21)25(32)29(22)18-13-28(14-18)24(31)19-11-7-8-12-20(19)26/h4-12,15,18,22H,13-14H2,1-3H3
InChIKeyVLVUHKNMWLAQAY-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.51
Rot. Bonds4

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

5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134803514) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134803514
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name5-[1-(2-chlorobenzoyl)azetidin-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(C1CN(C(=O)c3ccccc3Cl)C1)C2=O
InChIInChI=1S/C25H25ClN4O2/c1-15(2)22-21-16(3)27-30(17-9-5-4-6-10-17)23(21)25(32)29(22)18-13-28(14-18)24(31)19-11-7-8-12-20(19)26/h4-12,15,18,22H,13-14H2,1-3H3
InChIKeyVLVUHKNMWLAQAY-UHFFFAOYSA-N
XLogP4.51
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-3-(3-methyl-6-oxo-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-5-yl)azetidine-1-carboxamide
CID 134802646
5-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803369
5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803865
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
CID 134801399
CID 134801399
5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134800801
5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134801102
4-cyclopropyl-3-methyl-1-phenyl-5-[1-(pyridine-4-carbonyl)azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134801487
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134800810
5-(1-benzoylpiperidin-3-yl)-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134800702
N-cyclopentyl-3-(4-cyclopropyl-3-methyl-6-oxo-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-5-yl)azetidine-1-carboxamide
CID 134803232
5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134802214

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134803514) is 5-[1-(2-chlorobenzoyl)azetidin-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-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[1-(2-chlorobenzoyl)azetidin-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(C1CN(C(=O)c3ccccc3Cl)C1)C2=O.
What is the InChIKey of 5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VLVUHKNMWLAQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-15(2)22-21-16(3)27-30(17-9-5-4-6-10-17)23(21)25(32)29(22)18-13-28(14-18)24(31)19-11-7-8-12-20(19)26/h4-12,15,18,22H,13-14H2,1-3H3.
What are the key properties of 5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 448.95 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134803514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).