tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid

C24H32N8O8 — CID 175772255

IUPACtert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)CCn1cc(N2CCC(=O)NC2=O)cn1.O=C(O)CCn1cc(N2CCC(=O)NC2=O)cn1
InChIInChI=1S/C14H20N4O4.C10H12N4O4/c1-14(2,3)22-12(20)5-6-17-9-10(8-15-17)18-7-4-11(19)16-13(18)21;15-8-1-4-14(10(18)12-8)7-5-11-13(6-7)3-2-9(16)17/h8-9H,4-7H2,1-3H3,(H,16,19,21);5-6H,1-4H2,(H,16,17)(H,12,15,18)
InChIKeyZRCYLRQZFBVHDE-UHFFFAOYSA-N
MW560.57 g/mol
LogP0.87
Rot. Bonds8

About tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid

tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid (PubChem CID 175772255) has the molecular formula C24H32N8O8 and a molecular weight of 560.57 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid
PubChem CID175772255
Molecular FormulaC24H32N8O8
Molecular Weight560.57 g/mol
Exact Mass560.23
IUPAC Nametert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)CCn1cc(N2CCC(=O)NC2=O)cn1.O=C(O)CCn1cc(N2CCC(=O)NC2=O)cn1
InChIInChI=1S/C14H20N4O4.C10H12N4O4/c1-14(2,3)22-12(20)5-6-17-9-10(8-15-17)18-7-4-11(19)16-13(18)21;15-8-1-4-14(10(18)12-8)7-5-11-13(6-7)3-2-9(16)17/h8-9H,4-7H2,1-3H3,(H,16,19,21);5-6H,1-4H2,(H,16,17)(H,12,15,18)
InChIKeyZRCYLRQZFBVHDE-UHFFFAOYSA-N
XLogP0.87
TPSA198.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid?
The IUPAC name of tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid (CID 175772255) is tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid is CC(C)(C)OC(=O)CCn1cc(N2CCC(=O)NC2=O)cn1.O=C(O)CCn1cc(N2CCC(=O)NC2=O)cn1.
What is the InChIKey of tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid?
The InChIKey is ZRCYLRQZFBVHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.C10H12N4O4/c1-14(2,3)22-12(20)5-6-17-9-10(8-15-17)18-7-4-11(19)16-13(18)21;15-8-1-4-14(10(18)12-8)7-5-11-13(6-7)3-2-9(16)17/h8-9H,4-7H2,1-3H3,(H,16,19,21);5-6H,1-4H2,(H,16,17)(H,12,15,18).
What are the key properties of tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid?
tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid has a molecular weight of 560.57 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoate;3-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 175772255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).