1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea

C18H22N6O2S — CID 175861328

About 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea

1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (PubChem CID 175861328) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
• PubChem CID: 175861328
• Molecular Formula: C18H22N6O2S
• Molecular Weight: 386.48 g/mol
• Exact Mass: 386.15
• IUPAC Name: 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
• SMILES: NS(=O)(=NC(=O)Nc1c2c(nc(C3CC3)c1C1CC1)CCC2)c1ccn[nH]1
• InChI: InChI=1S/C18H22N6O2S/c19-27(26,14-8-9-20-23-14)24-18(25)22-17-12-2-1-3-13(12)21-16(11-6-7-11)15(17)10-4-5-10/h8-11H,1-7H2,(H,20,23)(H3,19,21,22,24,25,26)
• InChIKey: UPDJNIYSNBYQBA-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 126.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.48
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?

The IUPAC name of 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (CID 175861328) is 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.

What is the SMILES notation for 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?

The canonical SMILES for 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is NS(=O)(=NC(=O)Nc1c2c(nc(C3CC3)c1C1CC1)CCC2)c1ccn[nH]1.

What is the InChIKey of 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?

The InChIKey is UPDJNIYSNBYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c19-27(26,14-8-9-20-23-14)24-18(25)22-17-12-2-1-3-13(12)21-16(11-6-7-11)15(17)10-4-5-10/h8-11H,1-7H2,(H,20,23)(H3,19,21,22,24,25,26).

What are the key properties of 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?

1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea has a molecular weight of 386.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-oxo-(1H-pyrazol-5-yl)-λ6-sulfanylidene]-3-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is sourced from PubChem (CID 175861328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).