(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one

C22H27N5O — CID 128994461

IUPAC(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2ccn(C)c2)[C@@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H27N5O/c1-25-9-8-18(14-25)11-23-12-19-10-21(28)26(2)22(19)20-13-24-27(16-20)15-17-6-4-3-5-7-17/h3-9,13-14,16,19,22-23H,10-12,15H2,1-2H3/t19-,22+/m0/s1
InChIKeyFLOBQFRRKMYSNN-SIKLNZKXSA-N
MW377.49 g/mol
LogP2.58
Rot. Bonds7

About (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one

(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one (PubChem CID 128994461) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
PubChem CID128994461
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2ccn(C)c2)[C@@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H27N5O/c1-25-9-8-18(14-25)11-23-12-19-10-21(28)26(2)22(19)20-13-24-27(16-20)15-17-6-4-3-5-7-17/h3-9,13-14,16,19,22-23H,10-12,15H2,1-2H3/t19-,22+/m0/s1
InChIKeyFLOBQFRRKMYSNN-SIKLNZKXSA-N
XLogP2.58
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one
CID 166384742
1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine
CID 120727833
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-cyclobutylacetamide
CID 128966649
2-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methylamino]-2-phenylacetamide
CID 128968415
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-5-methylfuran-2-carboxamide
CID 128966629
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 128966654
N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166423322
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005018
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 129003849
(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129337442
(4S,5R)-4-[[(2-cyclopentyloxyphenyl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005138
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
CID 128991014

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one (CID 128994461) is (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one is CN1C(=O)C[C@@H](CNCc2ccn(C)c2)[C@@H]1c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one?
The InChIKey is FLOBQFRRKMYSNN-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H27N5O/c1-25-9-8-18(14-25)11-23-12-19-10-21(28)26(2)22(19)20-13-24-27(16-20)15-17-6-4-3-5-7-17/h3-9,13-14,16,19,22-23H,10-12,15H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one?
(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one has a molecular weight of 377.49 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 128994461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).