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

C21H21ClN6O — CID 46188603

IUPAC2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C21H21ClN6O/c1-23-16-8-9-26(13-16)19-7-6-18(10-24-19)27-11-14-12-28(25-20(14)21(27)29)17-4-2-15(22)3-5-17/h2-7,10,12,16,23H,8-9,11,13H2,1H3/t16-/m0/s1
InChIKeyRMCVXAFEIKMTFA-INIZCTEOSA-N
MW408.89 g/mol
LogP2.88
Rot. Bonds4

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

2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 46188603) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID46188603
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C21H21ClN6O/c1-23-16-8-9-26(13-16)19-7-6-18(10-24-19)27-11-14-12-28(25-20(14)21(27)29)17-4-2-15(22)3-5-17/h2-7,10,12,16,23H,8-9,11,13H2,1H3/t16-/m0/s1
InChIKeyRMCVXAFEIKMTFA-INIZCTEOSA-N
XLogP2.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 46188603) is 2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)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-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one is CN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is RMCVXAFEIKMTFA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-23-16-8-9-26(13-16)19-7-6-18(10-24-19)27-11-14-12-28(25-20(14)21(27)29)17-4-2-15(22)3-5-17/h2-7,10,12,16,23H,8-9,11,13H2,1H3/t16-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 408.89 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 46188603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).