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

C22H23ClN6O — CID 46188600

IUPAC2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCN(C)[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C22H23ClN6O/c1-26(2)19-9-10-27(14-19)20-8-7-18(11-24-20)28-12-15-13-29(25-21(15)22(28)30)17-5-3-16(23)4-6-17/h3-8,11,13,19H,9-10,12,14H2,1-2H3/t19-/m0/s1
InChIKeyDAZMQODBHBUNIQ-IBGZPJMESA-N
MW422.92 g/mol
LogP3.22
Rot. Bonds4

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

2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 46188600) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID46188600
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCN(C)[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C22H23ClN6O/c1-26(2)19-9-10-27(14-19)20-8-7-18(11-24-20)28-12-15-13-29(25-21(15)22(28)30)17-5-3-16(23)4-6-17/h3-8,11,13,19H,9-10,12,14H2,1-2H3/t19-/m0/s1
InChIKeyDAZMQODBHBUNIQ-IBGZPJMESA-N
XLogP3.22
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 46188600) is 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one is CN(C)[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is DAZMQODBHBUNIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-26(2)19-9-10-27(14-19)20-8-7-18(11-24-20)28-12-15-13-29(25-21(15)22(28)30)17-5-3-16(23)4-6-17/h3-8,11,13,19H,9-10,12,14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 422.92 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 46188600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).