(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one

C17H22N4O2 — CID 129005139

IUPAC(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](NC/C=C/c3ccco3)CC(=O)N2C)cnn1C
InChIInChI=1S/C17H22N4O2/c1-12-14(11-19-21(12)3)17-15(10-16(22)20(17)2)18-8-4-6-13-7-5-9-23-13/h4-7,9,11,15,17-18H,8,10H2,1-3H3/b6-4+/t15-,17+/m1/s1
InChIKeyKOGBKFRRPGXKMA-UXILZDJPSA-N
MW314.39 g/mol
LogP1.90
Rot. Bonds5

About (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one

(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one (PubChem CID 129005139) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one
PubChem CID129005139
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](NC/C=C/c3ccco3)CC(=O)N2C)cnn1C
InChIInChI=1S/C17H22N4O2/c1-12-14(11-19-21(12)3)17-15(10-16(22)20(17)2)18-8-4-6-13-7-5-9-23-13/h4-7,9,11,15,17-18H,8,10H2,1-3H3/b6-4+/t15-,17+/m1/s1
InChIKeyKOGBKFRRPGXKMA-UXILZDJPSA-N
XLogP1.90
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one (CID 129005139) is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one is Cc1c([C@H]2[C@H](NC/C=C/c3ccco3)CC(=O)N2C)cnn1C.
What is the InChIKey of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one?
The InChIKey is KOGBKFRRPGXKMA-UXILZDJPSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-14(11-19-21(12)3)17-15(10-16(22)20(17)2)18-8-4-6-13-7-5-9-23-13/h4-7,9,11,15,17-18H,8,10H2,1-3H3/b6-4+/t15-,17+/m1/s1.
What are the key properties of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one?
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one has a molecular weight of 314.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 129005139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).