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

C18H23FN4O2 — CID 128996374

IUPAC(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](NCC(O)c3ccc(F)cc3)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)12-4-6-13(19)7-5-12/h4-7,9,15-16,18,20,24H,8,10H2,1-3H3/t15-,16?,18+/m1/s1
InChIKeyZYZXPCLDGJDELX-AGPBCMBSSA-N
MW346.41 g/mol
LogP1.46
Rot. Bonds5

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

(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one (PubChem CID 128996374) 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-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one
PubChem CID128996374
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](NCC(O)c3ccc(F)cc3)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)12-4-6-13(19)7-5-12/h4-7,9,15-16,18,20,24H,8,10H2,1-3H3/t15-,16?,18+/m1/s1
InChIKeyZYZXPCLDGJDELX-AGPBCMBSSA-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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Related Compounds

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N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
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N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide
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3-(4-fluorophenyl)-N-[3-hydroxy-3-(1-methyl-1H-pyrrol-2-yl)propyl]-1-methyl-1H-pyrazole-5-carboxamide
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N-[3-(1-pyrazolyl)propyl]-1-[(R)-2-(o-fluorophenyl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxamide
CID 100686000
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
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2-(3,5-dimethylpyrazol-1-yl)-N-[1-(3-fluorophenyl)-1-hydroxypropan-2-yl]propanamide
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1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
CID 72116245
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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one (CID 128996374) is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one is Cc1c([C@H]2[C@H](NCC(O)c3ccc(F)cc3)CC(=O)N2C)cnn1C.
What is the InChIKey of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one?
The InChIKey is ZYZXPCLDGJDELX-AGPBCMBSSA-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)12-4-6-13(19)7-5-12/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-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one?
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[2-(4-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-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 128996374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).