(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one

C18H23FN4O2 — CID 129329957

IUPAC(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](NC[C@H](O)c3cccc(F)c3)CC(=O)N2C)cnn1C
InChIInChI=1S/C18H23FN4O2/c1-11-14(9-21-23(11)3)18-15(8-17(25)22(18)2)20-10-16(24)12-5-4-6-13(19)7-12/h4-7,9,15-16,18,20,24H,8,10H2,1-3H3/t15-,16+,18+/m1/s1
InChIKeyHDRXWZXNBMUOQP-RYRKJORJSA-N
MW346.41 g/mol
LogP1.46
Rot. Bonds5

About (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one

(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one (PubChem CID 129329957) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one
PubChem CID129329957
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](NC[C@H](O)c3cccc(F)c3)CC(=O)N2C)cnn1C
InChIInChI=1S/C18H23FN4O2/c1-11-14(9-21-23(11)3)18-15(8-17(25)22(18)2)20-10-16(24)12-5-4-6-13(19)7-12/h4-7,9,15-16,18,20,24H,8,10H2,1-3H3/t15-,16+,18+/m1/s1
InChIKeyHDRXWZXNBMUOQP-RYRKJORJSA-N
XLogP1.46
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
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-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one (CID 129329957) is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one is Cc1c([C@H]2[C@H](NC[C@H](O)c3cccc(F)c3)CC(=O)N2C)cnn1C.
What is the InChIKey of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one?
The InChIKey is HDRXWZXNBMUOQP-RYRKJORJSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-11-14(9-21-23(11)3)18-15(8-17(25)22(18)2)20-10-16(24)12-5-4-6-13(19)7-12/h4-7,9,15-16,18,20,24H,8,10H2,1-3H3/t15-,16+,18+/m1/s1.
What are the key properties of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one?
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one has a molecular weight of 346.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 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-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 129329957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).