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

C21H24N6O3 — CID 154582159

IUPAC(5-methyl-1H-pyrazol-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[nH]1
InChIInChI=1S/C21H24N6O3/c1-15-11-17(23-22-15)20(28)26-9-7-21(8-10-26)14-27-19(13-30-21)18(24-25-27)12-29-16-5-3-2-4-6-16/h2-6,11H,7-10,12-14H2,1H3,(H,22,23)
InChIKeyWROWUEFQPQWFSM-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.09
Rot. Bonds4

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

(5-methyl-1H-pyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone (PubChem CID 154582159) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
PubChem CID154582159
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(5-methyl-1H-pyrazol-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[nH]1
InChIInChI=1S/C21H24N6O3/c1-15-11-17(23-22-15)20(28)26-9-7-21(8-10-26)14-27-19(13-30-21)18(24-25-27)12-29-16-5-3-2-4-6-16/h2-6,11H,7-10,12-14H2,1H3,(H,22,23)
InChIKeyWROWUEFQPQWFSM-UHFFFAOYSA-N
XLogP2.09
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(5-methyl-1H-pyrazol-3-yl)-[4-(2-phenoxy-1-phenylethyl)piperazin-1-yl]methanone
CID 157013036
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
2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile
CID 97400033
(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
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
3-methyl-9-(5-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56907295
[4-[(1R)-1-morpholin-4-ylethyl]piperidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
CID 25287398
[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 110328575
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
[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56905411
N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
CID 146067442

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (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) is (5-methyl-1H-pyrazol-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 (5-methyl-1H-pyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (5-methyl-1H-pyrazol-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[nH]1.
What is the InChIKey of (5-methyl-1H-pyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
The InChIKey is WROWUEFQPQWFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-15-11-17(23-22-15)20(28)26-9-7-21(8-10-26)14-27-19(13-30-21)18(24-25-27)12-29-16-5-3-2-4-6-16/h2-6,11H,7-10,12-14H2,1H3,(H,22,23).
What are the key properties of (5-methyl-1H-pyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
(5-methyl-1H-pyrazol-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 408.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-pyrazol-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 154582159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).