1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea

C20H26N4O3S — CID 142587954

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea
SMILESCC(C)(O)Cn1ccc(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C20H26N4O3S/c1-20(2,26)12-24-10-9-17(22-24)28(27)23-19(25)21-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-11,26H,3-8,12H2,1-2H3,(H2,21,23,25)
InChIKeyXLWCFRMSKQHHEE-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.48
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea (PubChem CID 142587954) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea
PubChem CID142587954
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea
SMILESCC(C)(O)Cn1ccc(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C20H26N4O3S/c1-20(2,26)12-24-10-9-17(22-24)28(27)23-19(25)21-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-11,26H,3-8,12H2,1-2H3,(H2,21,23,25)
InChIKeyXLWCFRMSKQHHEE-UHFFFAOYSA-N
XLogP2.48
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea
CID 138532561
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
CID 146318114
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxybutyl)pyrazol-3-yl]sulfinylurea
CID 142587935
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfanylurea
CID 138532523
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea
CID 145139537
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea
CID 142529651
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfinylurea
CID 142587922
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1-hydroxypropan-2-yl)azetidin-3-yl]sulfinylurea
CID 142513156
1-[(4,4-dimethyl-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)sulfinyl]-3-(6-methyl-5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 169152655
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 145139690
tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate
CID 138532645
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea
CID 146269297

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea (CID 142587954) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea is CC(C)(O)Cn1ccc(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea?
The InChIKey is XLWCFRMSKQHHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-20(2,26)12-24-10-9-17(22-24)28(27)23-19(25)21-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-11,26H,3-8,12H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea has a molecular weight of 402.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea is sourced from PubChem (CID 142587954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).