(3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C21H21N5O2 — CID 56753125

IUPAC(3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@@H]2N1Cc1ccccn1
InChIInChI=1S/C21H21N5O2/c27-21-26(12-17-8-4-5-9-22-17)18-13-25(14-19(18)28-21)11-16-10-23-24-20(16)15-6-2-1-3-7-15/h1-10,18-19H,11-14H2,(H,23,24)/t18-,19+/m0/s1
InChIKeyNWOAKSPVHSWVLE-RBUKOAKNSA-N
MW375.43 g/mol
LogP2.68
Rot. Bonds5

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

(3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56753125) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56753125
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@@H]2N1Cc1ccccn1
InChIInChI=1S/C21H21N5O2/c27-21-26(12-17-8-4-5-9-22-17)18-13-25(14-19(18)28-21)11-16-10-23-24-20(16)15-6-2-1-3-7-15/h1-10,18-19H,11-14H2,(H,23,24)/t18-,19+/m0/s1
InChIKeyNWOAKSPVHSWVLE-RBUKOAKNSA-N
XLogP2.68
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
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CID 56775372
(3aR,6aS)-5-[(5-ethylfuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133135505
(3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133135026
(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25276653
N-methyl-3-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]pyrazin-2-amine
CID 110113015
1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one
CID 42169864
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2-methyl-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperazine
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1H-imidazol-2-yl-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 167890120
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CID 70780001

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56753125) is (3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@@H]2N1Cc1ccccn1.
What is the InChIKey of (3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is NWOAKSPVHSWVLE-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-21-26(12-17-8-4-5-9-22-17)18-13-25(14-19(18)28-21)11-16-10-23-24-20(16)15-6-2-1-3-7-15/h1-10,18-19H,11-14H2,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of (3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 375.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56753125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).