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

C25H23ClN4O2 — CID 134801102

IUPAC5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CN(C(=O)c3ccc(Cl)cc3)C1)C2=O
InChIInChI=1S/C25H23ClN4O2/c1-15-21-22(16-7-8-16)29(25(32)23(21)30(27-15)19-5-3-2-4-6-19)20-13-28(14-20)24(31)17-9-11-18(26)12-10-17/h2-6,9-12,16,20,22H,7-8,13-14H2,1H3
InChIKeyWXISIYLFJBHMMV-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.27
Rot. Bonds4

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

5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134801102) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134801102
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CN(C(=O)c3ccc(Cl)cc3)C1)C2=O
InChIInChI=1S/C25H23ClN4O2/c1-15-21-22(16-7-8-16)29(25(32)23(21)30(27-15)19-5-3-2-4-6-19)20-13-28(14-20)24(31)17-9-11-18(26)12-10-17/h2-6,9-12,16,20,22H,7-8,13-14H2,1H3
InChIKeyWXISIYLFJBHMMV-UHFFFAOYSA-N
XLogP4.27
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134801102) is 5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CN(C(=O)c3ccc(Cl)cc3)C1)C2=O.
What is the InChIKey of 5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WXISIYLFJBHMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-15-21-22(16-7-8-16)29(25(32)23(21)30(27-15)19-5-3-2-4-6-19)20-13-28(14-20)24(31)17-9-11-18(26)12-10-17/h2-6,9-12,16,20,22H,7-8,13-14H2,1H3.
What are the key properties of 5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 446.94 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134801102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).