1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone

C21H24N4O2 — CID 136763173

IUPAC1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCC[C@H]2c2[nH]ncc2-c2onc(C)c2C)c1
InChIInChI=1S/C21H24N4O2/c1-13-6-4-7-16(10-13)11-19(26)25-9-5-8-18(25)20-17(12-22-23-20)21-14(2)15(3)24-27-21/h4,6-7,10,12,18H,5,8-9,11H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyKOHXDDMYFPQSLB-SFHVURJKSA-N
MW364.45 g/mol
LogP3.90
Rot. Bonds4

About 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone

1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 136763173) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID136763173
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCC[C@H]2c2[nH]ncc2-c2onc(C)c2C)c1
InChIInChI=1S/C21H24N4O2/c1-13-6-4-7-16(10-13)11-19(26)25-9-5-8-18(25)20-17(12-22-23-20)21-14(2)15(3)24-27-21/h4,6-7,10,12,18H,5,8-9,11H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyKOHXDDMYFPQSLB-SFHVURJKSA-N
XLogP3.90
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 136860857
1-[2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 136766052
1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 136735759
1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 136735701
2-(3-chlorophenyl)-1-[(2R)-2-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 136860499
[2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-phenylmethanone
CID 136766135
1-[2-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 136766095
1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 92557725
2-(4-methylphenyl)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92557663
2-(4-methylphenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92557662
2-(3-methylphenyl)-1-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906354
2-(3-methylphenyl)-1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 98042119

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone (CID 136763173) is 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCC[C@H]2c2[nH]ncc2-c2onc(C)c2C)c1.
What is the InChIKey of 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is KOHXDDMYFPQSLB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-13-6-4-7-16(10-13)11-19(26)25-9-5-8-18(25)20-17(12-22-23-20)21-14(2)15(3)24-27-21/h4,6-7,10,12,18H,5,8-9,11H2,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?
1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 364.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 136763173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).