1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea

C20H30N8O3 — CID 146067524

IUPAC1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)c3cnn(CC)c3)C1)C2
InChIInChI=1S/C20H30N8O3/c1-4-25(5-2)19(30)21-10-16-17-12-31-20(14-28(17)24-23-16)7-8-26(13-20)18(29)15-9-22-27(6-3)11-15/h9,11H,4-8,10,12-14H2,1-3H3,(H,21,30)
InChIKeyIHKFIGFKWWGJNH-UHFFFAOYSA-N
MW430.51 g/mol
LogP0.86
Rot. Bonds6

About 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea

1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (PubChem CID 146067524) has the molecular formula C20H30N8O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
PubChem CID146067524
Molecular FormulaC20H30N8O3
Molecular Weight430.51 g/mol
Exact Mass430.24
IUPAC Name1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)c3cnn(CC)c3)C1)C2
InChIInChI=1S/C20H30N8O3/c1-4-25(5-2)19(30)21-10-16-17-12-31-20(14-28(17)24-23-16)7-8-26(13-20)18(29)15-9-22-27(6-3)11-15/h9,11H,4-8,10,12-14H2,1-3H3,(H,21,30)
InChIKeyIHKFIGFKWWGJNH-UHFFFAOYSA-N
XLogP0.86
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The IUPAC name of 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (CID 146067524) is 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is CCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)c3cnn(CC)c3)C1)C2.
What is the InChIKey of 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The InChIKey is IHKFIGFKWWGJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O3/c1-4-25(5-2)19(30)21-10-16-17-12-31-20(14-28(17)24-23-16)7-8-26(13-20)18(29)15-9-22-27(6-3)11-15/h9,11H,4-8,10,12-14H2,1-3H3,(H,21,30).
What are the key properties of 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea has a molecular weight of 430.51 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is sourced from PubChem (CID 146067524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).