1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea

C17H27N5O3 — CID 154764882

IUPAC1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea
SMILESCCOCC(NC(=O)Nc1nn(C)c2cc(C)n(C)c(=O)c12)C(C)C
InChIInChI=1S/C17H27N5O3/c1-7-25-9-12(10(2)3)18-17(24)19-15-14-13(22(6)20-15)8-11(4)21(5)16(14)23/h8,10,12H,7,9H2,1-6H3,(H2,18,19,20,24)
InChIKeyDKBQOXUDKPIXKW-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.76
Rot. Bonds6

About 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea

1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea (PubChem CID 154764882) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea
PubChem CID154764882
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea
SMILESCCOCC(NC(=O)Nc1nn(C)c2cc(C)n(C)c(=O)c12)C(C)C
InChIInChI=1S/C17H27N5O3/c1-7-25-9-12(10(2)3)18-17(24)19-15-14-13(22(6)20-15)8-11(4)21(5)16(14)23/h8,10,12H,7,9H2,1-6H3,(H2,18,19,20,24)
InChIKeyDKBQOXUDKPIXKW-UHFFFAOYSA-N
XLogP1.76
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea?
The IUPAC name of 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea (CID 154764882) is 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea.
What is the SMILES notation for 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea?
The canonical SMILES for 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea is CCOCC(NC(=O)Nc1nn(C)c2cc(C)n(C)c(=O)c12)C(C)C.
What is the InChIKey of 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea?
The InChIKey is DKBQOXUDKPIXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-7-25-9-12(10(2)3)18-17(24)19-15-14-13(22(6)20-15)8-11(4)21(5)16(14)23/h8,10,12H,7,9H2,1-6H3,(H2,18,19,20,24).
What are the key properties of 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea?
1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea has a molecular weight of 349.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-3-methylbutan-2-yl)-3-(1,5,6-trimethyl-4-oxopyrazolo[4,3-c]pyridin-3-yl)urea is sourced from PubChem (CID 154764882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).