(4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one

C16H17N5O2 — CID 128980664

IUPAC(4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](Nc2nc3ccccc3o2)[C@@H]1c1ccnn1C
InChIInChI=1S/C16H17N5O2/c1-20-14(22)9-11(15(20)12-7-8-17-21(12)2)19-16-18-10-5-3-4-6-13(10)23-16/h3-8,11,15H,9H2,1-2H3,(H,18,19)/t11-,15-/m1/s1
InChIKeyVGNXTGXDVOHMJU-IAQYHMDHSA-N
MW311.35 g/mol
LogP1.95
Rot. Bonds3

About (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one

(4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one (PubChem CID 128980664) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
PubChem CID128980664
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name(4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](Nc2nc3ccccc3o2)[C@@H]1c1ccnn1C
InChIInChI=1S/C16H17N5O2/c1-20-14(22)9-11(15(20)12-7-8-17-21(12)2)19-16-18-10-5-3-4-6-13(10)23-16/h3-8,11,15H,9H2,1-2H3,(H,18,19)/t11-,15-/m1/s1
InChIKeyVGNXTGXDVOHMJU-IAQYHMDHSA-N
XLogP1.95
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R)-1-methyl-5-(2-methylpyrazol-3-yl)-4-[(3-methylquinoxalin-2-yl)amino]pyrrolidin-2-one
CID 128971132
(5R,6R)-5-(1,3-benzoxazol-2-ylamino)-1-methyl-6-(3-methylimidazol-4-yl)piperidin-2-one
CID 167900159
(4R,5R)-4-(1,3-benzoxazol-2-ylmethylamino)-1-cyclopropyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 128987637
(4R,5R)-4-[(5-chloropyrimidin-2-yl)amino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 128980646
(4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 128980637
3-methyl-N-[(2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]oxetane-3-carboxamide
CID 128989098
N-[(2S,3S)-1-methyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 154869795
(4R,5R)-1-methyl-5-(2-methylpyrazol-3-yl)-4-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)pyrrolidin-2-one
CID 128969536
(4R,5R)-4-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 129484302
(4R,5R)-1-cyclopropyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 128980643
(4R,5R)-4-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 129483915
4-cyano-1-methyl-N-[(2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]pyrrole-2-carboxamide
CID 154756701

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one (CID 128980664) is (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one is CN1C(=O)C[C@@H](Nc2nc3ccccc3o2)[C@@H]1c1ccnn1C.
What is the InChIKey of (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one?
The InChIKey is VGNXTGXDVOHMJU-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-20-14(22)9-11(15(20)12-7-8-17-21(12)2)19-16-18-10-5-3-4-6-13(10)23-16/h3-8,11,15H,9H2,1-2H3,(H,18,19)/t11-,15-/m1/s1.
What are the key properties of (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one?
(4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one has a molecular weight of 311.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 128980664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).