(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C21H27FN4O2 — CID 133119865

IUPAC(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCC(C)Cc1cc(CN2C[C@@H]3OC(=O)N(CCc4ccc(F)cc4)[C@@H]3C2)[nH]n1
InChIInChI=1S/C21H27FN4O2/c1-14(2)9-17-10-18(24-23-17)11-25-12-19-20(13-25)28-21(27)26(19)8-7-15-3-5-16(22)6-4-15/h3-6,10,14,19-20H,7-9,11-13H2,1-2H3,(H,23,24)/t19-,20+/m1/s1
InChIKeyQTETUCKKAWIBHH-UXHICEINSA-N
MW386.47 g/mol
LogP2.99
Rot. Bonds7

About (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 133119865) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID133119865
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCC(C)Cc1cc(CN2C[C@@H]3OC(=O)N(CCc4ccc(F)cc4)[C@@H]3C2)[nH]n1
InChIInChI=1S/C21H27FN4O2/c1-14(2)9-17-10-18(24-23-17)11-25-12-19-20(13-25)28-21(27)26(19)8-7-15-3-5-16(22)6-4-15/h3-6,10,14,19-20H,7-9,11-13H2,1-2H3,(H,23,24)/t19-,20+/m1/s1
InChIKeyQTETUCKKAWIBHH-UXHICEINSA-N
XLogP2.99
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

US11306096, Example 75
CID 130431023
1-benzyl-7-(1H-pyrazol-5-ylmethyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
CID 134810617
(3aS*,6aR*)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 28391230
N-[[(5S)-3-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 9946912
tert-butyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 89784829
tert-butyl (2S)-2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 89784834
tert-butyl 3-(3-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431052
tert-butyl 3-(2-fluoro-5-methylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431093
tert-butyl 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-methylpiperazine-1-carboxylate
CID 141260757
tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-methylpiperazine-1-carboxylate
CID 141260787
tert-butyl 2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 141288531
tert-butyl 3-[4-(trifluoromethyl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 164898772

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 133119865) is (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CC(C)Cc1cc(CN2C[C@@H]3OC(=O)N(CCc4ccc(F)cc4)[C@@H]3C2)[nH]n1.
What is the InChIKey of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is QTETUCKKAWIBHH-UXHICEINSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14(2)9-17-10-18(24-23-17)11-25-12-19-20(13-25)28-21(27)26(19)8-7-15-3-5-16(22)6-4-15/h3-6,10,14,19-20H,7-9,11-13H2,1-2H3,(H,23,24)/t19-,20+/m1/s1.
What are the key properties of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 386.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 133119865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).