2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

C19H20N6O3 — CID 165425555

IUPAC2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESCn1nc2n(c1=O)CC1(CCN(C(=O)c3cccc(-n4cccn4)c3)C1)OC2
InChIInChI=1S/C19H20N6O3/c1-22-18(27)24-13-19(28-11-16(24)21-22)6-9-23(12-19)17(26)14-4-2-5-15(10-14)25-8-3-7-20-25/h2-5,7-8,10H,6,9,11-13H2,1H3
InChIKeyHGTXXUMPEUYDLN-UHFFFAOYSA-N
MW380.41 g/mol
LogP0.58
Rot. Bonds2

About 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (PubChem CID 165425555) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
PubChem CID165425555
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESCn1nc2n(c1=O)CC1(CCN(C(=O)c3cccc(-n4cccn4)c3)C1)OC2
InChIInChI=1S/C19H20N6O3/c1-22-18(27)24-13-19(28-11-16(24)21-22)6-9-23(12-19)17(26)14-4-2-5-15(10-14)25-8-3-7-20-25/h2-5,7-8,10H,6,9,11-13H2,1H3
InChIKeyHGTXXUMPEUYDLN-UHFFFAOYSA-N
XLogP0.58
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4,4-difluoropiperidin-1-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 139027277
2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
CID 165426875
N-[6-(3-pyrazol-1-ylbenzoyl)-6-azaspiro[2.5]octan-2-yl]acetamide
CID 169419360
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 97189447
[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 70769800
4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 119103218
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 164689622
N-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxamide
CID 110130684
(3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 70764717
formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
CID 171322186
(3R)-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 129350524
1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 126768644

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The IUPAC name of 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (CID 165425555) is 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.
What is the SMILES notation for 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The canonical SMILES for 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is Cn1nc2n(c1=O)CC1(CCN(C(=O)c3cccc(-n4cccn4)c3)C1)OC2.
What is the InChIKey of 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The InChIKey is HGTXXUMPEUYDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-22-18(27)24-13-19(28-11-16(24)21-22)6-9-23(12-19)17(26)14-4-2-5-15(10-14)25-8-3-7-20-25/h2-5,7-8,10H,6,9,11-13H2,1H3.
What are the key properties of 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one has a molecular weight of 380.41 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is sourced from PubChem (CID 165425555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).