1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea

C23H30N4O4S — CID 151762647

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea
SMILESCOC1(c2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)nn2C)CCCC1
InChIInChI=1S/C23H30N4O4S/c1-27-19(23(31-2)11-3-4-12-23)14-20(25-27)32(29,30)26-22(28)24-21-17-9-5-7-15(17)13-16-8-6-10-18(16)21/h13-14H,3-12H2,1-2H3,(H2,24,26,28)
InChIKeyRQWSCZDHYVCUPF-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.32
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea (PubChem CID 151762647) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea
PubChem CID151762647
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea
SMILESCOC1(c2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)nn2C)CCCC1
InChIInChI=1S/C23H30N4O4S/c1-27-19(23(31-2)11-3-4-12-23)14-20(25-27)32(29,30)26-22(28)24-21-17-9-5-7-15(17)13-16-8-6-10-18(16)21/h13-14H,3-12H2,1-2H3,(H2,24,26,28)
InChIKeyRQWSCZDHYVCUPF-UHFFFAOYSA-N
XLogP3.32
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.32
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-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea (CID 151762647) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea is COC1(c2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)nn2C)CCCC1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea?
The InChIKey is RQWSCZDHYVCUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-27-19(23(31-2)11-3-4-12-23)14-20(25-27)32(29,30)26-22(28)24-21-17-9-5-7-15(17)13-16-8-6-10-18(16)21/h13-14H,3-12H2,1-2H3,(H2,24,26,28).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea has a molecular weight of 458.58 g/mol, XLogP of 3.32, 5 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-(1-methoxycyclopentyl)-1-methylpyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 151762647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).