1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

C18H23N7O2S — CID 146618815

IUPAC1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1cc2n(n1)CCNC2
InChIInChI=1S/C18H23N7O2S/c19-28(27,16-9-11-10-20-7-8-25(11)23-16)24-18(26)22-17-12-3-1-5-14(12)21-15-6-2-4-13(15)17/h9,20H,1-8,10H2,(H3,19,21,22,24,26,27)
InChIKeyADIRZIAJIFXGFM-UHFFFAOYSA-N
MW401.50 g/mol
LogP1.29
Rot. Bonds2

About 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (PubChem CID 146618815) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.

Molecular Properties

Compound Name1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
PubChem CID146618815
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC Name1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1cc2n(n1)CCNC2
InChIInChI=1S/C18H23N7O2S/c19-28(27,16-9-11-10-20-7-8-25(11)23-16)24-18(26)22-17-12-3-1-5-14(12)21-15-6-2-4-13(15)17/h9,20H,1-8,10H2,(H3,19,21,22,24,26,27)
InChIKeyADIRZIAJIFXGFM-UHFFFAOYSA-N
XLogP1.29
TPSA127.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The IUPAC name of 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (CID 146618815) is 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.
What is the SMILES notation for 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The canonical SMILES for 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is NS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1cc2n(n1)CCNC2.
What is the InChIKey of 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The InChIKey is ADIRZIAJIFXGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S/c19-28(27,16-9-11-10-20-7-8-25(11)23-16)24-18(26)22-17-12-3-1-5-14(12)21-15-6-2-4-13(15)17/h9,20H,1-8,10H2,(H3,19,21,22,24,26,27).
What are the key properties of 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea has a molecular weight of 401.50 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is sourced from PubChem (CID 146618815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).