(3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one

C17H21N3O2 — CID 95899466

IUPAC(3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@H]1CCOC1=O
InChIInChI=1S/C17H21N3O2/c1-12-15(11-19(3)16-9-10-22-17(16)21)13(2)20(18-12)14-7-5-4-6-8-14/h4-8,16H,9-11H2,1-3H3/t16-/m0/s1
InChIKeyRTRKTVFRRISDEM-INIZCTEOSA-N
MW299.37 g/mol
LogP2.24
Rot. Bonds4

About (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one

(3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one (PubChem CID 95899466) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one
PubChem CID95899466
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@H]1CCOC1=O
InChIInChI=1S/C17H21N3O2/c1-12-15(11-19(3)16-9-10-22-17(16)21)13(2)20(18-12)14-7-5-4-6-8-14/h4-8,16H,9-11H2,1-3H3/t16-/m0/s1
InChIKeyRTRKTVFRRISDEM-INIZCTEOSA-N
XLogP2.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine
CID 36649204
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 39967848
(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one
CID 95898582
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 97001820
(2S,6S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,2,6-trimethylmorpholine-4-sulfonamide
CID 98445650
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one
CID 78836067
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-morpholin-4-yl-2-phenylethanone
CID 40855767
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(4R)-2,5-dioxoimidazolidin-4-yl]-N-methylpropanamide
CID 40797001
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-methylpropanamide
CID 40797002
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,5-trimethylpiperidine-1-sulfonamide
CID 134002490
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 33214740

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one?
The IUPAC name of (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one (CID 95899466) is (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one?
The canonical SMILES for (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one is Cc1nn(-c2ccccc2)c(C)c1CN(C)[C@H]1CCOC1=O.
What is the InChIKey of (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one?
The InChIKey is RTRKTVFRRISDEM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-15(11-19(3)16-9-10-22-17(16)21)13(2)20(18-12)14-7-5-4-6-8-14/h4-8,16H,9-11H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one?
(3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one has a molecular weight of 299.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one is sourced from PubChem (CID 95899466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).