1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea

C20H23N5O4S — CID 146225644

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea
SMILESCN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1=O
InChIInChI=1S/C20H23N5O4S/c1-24-8-9-25-18(19(24)26)16(11-21-25)30(28,29)23-20(27)22-17-14-6-2-4-12(14)10-13-5-3-7-15(13)17/h10-11H,2-9H2,1H3,(H2,22,23,27)
InChIKeyKWTMFTQOSIRXHO-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.46
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea (PubChem CID 146225644) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea
PubChem CID146225644
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea
SMILESCN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1=O
InChIInChI=1S/C20H23N5O4S/c1-24-8-9-25-18(19(24)26)16(11-21-25)30(28,29)23-20(27)22-17-14-6-2-4-12(14)10-13-5-3-7-15(13)17/h10-11H,2-9H2,1H3,(H2,22,23,27)
InChIKeyKWTMFTQOSIRXHO-UHFFFAOYSA-N
XLogP1.46
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea (CID 146225644) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea is CN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1=O.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea?
The InChIKey is KWTMFTQOSIRXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-24-8-9-25-18(19(24)26)16(11-21-25)30(28,29)23-20(27)22-17-14-6-2-4-12(14)10-13-5-3-7-15(13)17/h10-11H,2-9H2,1H3,(H2,22,23,27).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea has a molecular weight of 429.50 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea is sourced from PubChem (CID 146225644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).