2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one

C22H22ClN5O — CID 46189848

IUPAC2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCNC1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cc2)C1
InChIInChI=1S/C22H22ClN5O/c1-24-17-10-11-26(14-17)18-6-8-19(9-7-18)27-12-15-13-28(25-21(15)22(27)29)20-4-2-16(23)3-5-20/h2-9,13,17,24H,10-12,14H2,1H3
InChIKeySMVLSRWSCYHCGQ-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.48
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one

2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 46189848) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID46189848
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCNC1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cc2)C1
InChIInChI=1S/C22H22ClN5O/c1-24-17-10-11-26(14-17)18-6-8-19(9-7-18)27-12-15-13-28(25-21(15)22(27)29)20-4-2-16(23)3-5-20/h2-9,13,17,24H,10-12,14H2,1H3
InChIKeySMVLSRWSCYHCGQ-UHFFFAOYSA-N
XLogP3.48
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 46189848) is 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one is CNC1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is SMVLSRWSCYHCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-24-17-10-11-26(14-17)18-6-8-19(9-7-18)27-12-15-13-28(25-21(15)22(27)29)20-4-2-16(23)3-5-20/h2-9,13,17,24H,10-12,14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 407.91 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 46189848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).