(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide

C18H22N4O2 — CID 95165205

IUPAC(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide
SMILESCC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccn[nH]2)CC1=O
InChIInChI=1S/C18H22N4O2/c1-3-12(2)14-6-4-5-7-15(14)22-11-13(10-17(22)23)18(24)20-16-8-9-19-21-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,19,20,21,24)/t12-,13-/m0/s1
InChIKeySPEBNEIDFVNTMN-STQMWFEESA-N
MW326.40 g/mol
LogP2.91
Rot. Bonds5

About (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide

(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 95165205) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID95165205
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide
SMILESCC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccn[nH]2)CC1=O
InChIInChI=1S/C18H22N4O2/c1-3-12(2)14-6-4-5-7-15(14)22-11-13(10-17(22)23)18(24)20-16-8-9-19-21-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,19,20,21,24)/t12-,13-/m0/s1
InChIKeySPEBNEIDFVNTMN-STQMWFEESA-N
XLogP2.91
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8839338
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30244943
1-(2-butan-2-ylphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335340
(3S)-1-[2-[(2R)-butan-2-yl]phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 27536786
1-(2-butan-2-ylphenyl)-N-(1-hydroxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78856916
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7947509
(3S)-1-[2-[(2R)-butan-2-yl]phenyl]-N-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8761294
1-(2-butan-2-ylphenyl)-N-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55345584
1-(2-butan-2-ylphenyl)-N-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42989600
(3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2442336
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7922406
1-(2-butan-2-ylphenyl)-N-[2-(ethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 86908073

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide (CID 95165205) is (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide is CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccn[nH]2)CC1=O.
What is the InChIKey of (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is SPEBNEIDFVNTMN-STQMWFEESA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-12(2)14-6-4-5-7-15(14)22-11-13(10-17(22)23)18(24)20-16-8-9-19-21-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,19,20,21,24)/t12-,13-/m0/s1.
What are the key properties of (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide?
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(1H-pyrazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 95165205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).