(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one

C18H23FN4O2 — CID 97102108

IUPAC(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N[C@H]2CCN(c3cc(C)nn3C)C2=O)c(F)c1
InChIInChI=1S/C18H23FN4O2/c1-11-9-17(22(3)21-11)23-8-7-16(18(23)24)20-12(2)14-6-5-13(25-4)10-15(14)19/h5-6,9-10,12,16,20H,7-8H2,1-4H3/t12-,16-/m0/s1
InChIKeyQZFAKPVLEVYCKP-LRDDRELGSA-N
MW346.41 g/mol
LogP2.33
Rot. Bonds5

About (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one

(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one (PubChem CID 97102108) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one
PubChem CID97102108
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N[C@H]2CCN(c3cc(C)nn3C)C2=O)c(F)c1
InChIInChI=1S/C18H23FN4O2/c1-11-9-17(22(3)21-11)23-8-7-16(18(23)24)20-12(2)14-6-5-13(25-4)10-15(14)19/h5-6,9-10,12,16,20H,7-8H2,1-4H3/t12-,16-/m0/s1
InChIKeyQZFAKPVLEVYCKP-LRDDRELGSA-N
XLogP2.33
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one (CID 97102108) is (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one is COc1ccc([C@H](C)N[C@H]2CCN(c3cc(C)nn3C)C2=O)c(F)c1.
What is the InChIKey of (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one?
The InChIKey is QZFAKPVLEVYCKP-LRDDRELGSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-11-9-17(22(3)21-11)23-8-7-16(18(23)24)20-12(2)14-6-5-13(25-4)10-15(14)19/h5-6,9-10,12,16,20H,7-8H2,1-4H3/t12-,16-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one?
(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one has a molecular weight of 346.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1S)-1-(2-fluoro-4-methoxyphenyl)ethyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 97102108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).