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

C21H30N6O4 — CID 155881143

IUPAC(2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
SMILESCCn1nccc1C(=O)N1CCC2(CC1)Cn1nnc(COCC3CCCO3)c1CO2
InChIInChI=1S/C21H30N6O4/c1-2-26-18(5-8-22-26)20(28)25-9-6-21(7-10-25)15-27-19(14-31-21)17(23-24-27)13-29-12-16-4-3-11-30-16/h5,8,16H,2-4,6-7,9-15H2,1H3
InChIKeyRFZXPTRGUMOGSK-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.40
Rot. Bonds6

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

(2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone (PubChem CID 155881143) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
PubChem CID155881143
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name(2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
SMILESCCn1nccc1C(=O)N1CCC2(CC1)Cn1nnc(COCC3CCCO3)c1CO2
InChIInChI=1S/C21H30N6O4/c1-2-26-18(5-8-22-26)20(28)25-9-6-21(7-10-25)15-27-19(14-31-21)17(23-24-27)13-29-12-16-4-3-11-30-16/h5,8,16H,2-4,6-7,9-15H2,1H3
InChIKeyRFZXPTRGUMOGSK-UHFFFAOYSA-N
XLogP1.40
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (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) is (2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone is CCn1nccc1C(=O)N1CCC2(CC1)Cn1nnc(COCC3CCCO3)c1CO2.
What is the InChIKey of (2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
The InChIKey is RFZXPTRGUMOGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-2-26-18(5-8-22-26)20(28)25-9-6-21(7-10-25)15-27-19(14-31-21)17(23-24-27)13-29-12-16-4-3-11-30-16/h5,8,16H,2-4,6-7,9-15H2,1H3.
What are the key properties of (2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone?
(2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone has a molecular weight of 430.51 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 155881143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).