(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C19H22N4O2 — CID 129005018

IUPAC(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2cc3ccccc3o2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H22N4O2/c1-22-12-15(10-21-22)19-14(8-18(24)23(19)2)9-20-11-16-7-13-5-3-4-6-17(13)25-16/h3-7,10,12,14,19-20H,8-9,11H2,1-2H3/t14-,19+/m0/s1
InChIKeySIUPXHKMYSSWHV-IFXJQAMLSA-N
MW338.41 g/mol
LogP2.48
Rot. Bonds5

About (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129005018) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129005018
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNCc2cc3ccccc3o2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H22N4O2/c1-22-12-15(10-21-22)19-14(8-18(24)23(19)2)9-20-11-16-7-13-5-3-4-6-17(13)25-16/h3-7,10,12,14,19-20H,8-9,11H2,1-2H3/t14-,19+/m0/s1
InChIKeySIUPXHKMYSSWHV-IFXJQAMLSA-N
XLogP2.48
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-4-[(1,3-benzodioxol-4-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005167
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 129005014
(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-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 129003849
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(5-propan-2-yl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 129005175
(4S,5R)-4-[[(5,7-dimethylimidazo[1,2-a]pyrimidin-3-yl)methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 128969122
(4S,5R)-4-[[[(2S)-4-(furan-2-yl)butan-2-yl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129336064
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
CID 128991014
N-(1-benzofuran-2-ylmethyl)-1-methylpyrazole-4-carboxamide
CID 86994452
(4S,5R)-4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129336602
(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
CID 128994461
(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one
CID 166384742

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 129005018) is (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CN1C(=O)C[C@@H](CNCc2cc3ccccc3o2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is SIUPXHKMYSSWHV-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-22-12-15(10-21-22)19-14(8-18(24)23(19)2)9-20-11-16-7-13-5-3-4-6-17(13)25-16/h3-7,10,12,14,19-20H,8-9,11H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 338.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129005018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).