1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C22H28N4O5S — CID 154697945

IUPAC1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCn1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C1(OC)COC1
InChIInChI=1S/C22H28N4O5S/c1-3-26-18(22(30-2)12-31-13-22)11-19(24-26)32(28,29)25-21(27)23-20-16-8-4-6-14(16)10-15-7-5-9-17(15)20/h10-11H,3-9,12-13H2,1-2H3,(H2,23,25,27)
InChIKeyNLYVXWOPMDLOKT-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.26
Rot. Bonds6

About 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 154697945) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID154697945
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCn1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C1(OC)COC1
InChIInChI=1S/C22H28N4O5S/c1-3-26-18(22(30-2)12-31-13-22)11-19(24-26)32(28,29)25-21(27)23-20-16-8-4-6-14(16)10-15-7-5-9-17(15)20/h10-11H,3-9,12-13H2,1-2H3,(H2,23,25,27)
InChIKeyNLYVXWOPMDLOKT-UHFFFAOYSA-N
XLogP2.26
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 154697945) is 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CCn1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C1(OC)COC1.
What is the InChIKey of 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is NLYVXWOPMDLOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-3-26-18(22(30-2)12-31-13-22)11-19(24-26)32(28,29)25-21(27)23-20-16-8-4-6-14(16)10-15-7-5-9-17(15)20/h10-11H,3-9,12-13H2,1-2H3,(H2,23,25,27).
What are the key properties of 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 460.56 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 154697945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).