(2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone

C22H26N6O3 — CID 154582158

IUPAC(2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)Cn2nnc(COc4ccccc4)c2CO3)n(C)n1
InChIInChI=1S/C22H26N6O3/c1-16-12-19(26(2)24-16)21(29)27-10-8-22(9-11-27)15-28-20(14-31-22)18(23-25-28)13-30-17-6-4-3-5-7-17/h3-7,12H,8-11,13-15H2,1-2H3
InChIKeyUXMMLWMBQYLTTL-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.10
Rot. Bonds4

About (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone

(2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone (PubChem CID 154582158) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
PubChem CID154582158
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)Cn2nnc(COc4ccccc4)c2CO3)n(C)n1
InChIInChI=1S/C22H26N6O3/c1-16-12-19(26(2)24-16)21(29)27-10-8-22(9-11-27)15-28-20(14-31-22)18(23-25-28)13-30-17-6-4-3-5-7-17/h3-7,12H,8-11,13-15H2,1-2H3
InChIKeyUXMMLWMBQYLTTL-UHFFFAOYSA-N
XLogP2.10
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone with MolForge

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Related Compounds

(5-methyl-1H-pyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
CID 154582159
(2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
CID 155881143
1-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110685852
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
1,1-diethyl-3-[[1'-[2-(3-methoxyphenyl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
CID 146067529
(2S)-6-(2,5-dimethylpyrazole-3-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42318265
N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
CID 146069751
N-[[1'-(3-phenylpropanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
CID 146069749
N-[[1'-(2,4-dimethoxybenzoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
CID 146069753
(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 164688171
1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
CID 146067637
[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 70768505

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone (CID 154582158) is (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone is Cc1cc(C(=O)N2CCC3(CC2)Cn2nnc(COc4ccccc4)c2CO3)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
The InChIKey is UXMMLWMBQYLTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-16-12-19(26(2)24-16)21(29)27-10-8-22(9-11-27)15-28-20(14-31-22)18(23-25-28)13-30-17-6-4-3-5-7-17/h3-7,12H,8-11,13-15H2,1-2H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
(2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone has a molecular weight of 422.49 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 154582158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).