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

C18H22N4O3S — CID 138532561

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)c1ccn(CCO)n1
InChIInChI=1S/C18H22N4O3S/c23-10-9-22-8-7-16(20-22)26(25)21-18(24)19-17-14-5-1-3-12(14)11-13-4-2-6-15(13)17/h7-8,11,23H,1-6,9-10H2,(H2,19,21,24)
InChIKeyYMECOCZFMHTWQN-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.70
Rot. Bonds5

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea (PubChem CID 138532561) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea
PubChem CID138532561
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)c1ccn(CCO)n1
InChIInChI=1S/C18H22N4O3S/c23-10-9-22-8-7-16(20-22)26(25)21-18(24)19-17-14-5-1-3-12(14)11-13-4-2-6-15(13)17/h7-8,11,23H,1-6,9-10H2,(H2,19,21,24)
InChIKeyYMECOCZFMHTWQN-UHFFFAOYSA-N
XLogP1.70
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.70
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-methylpyrazol-3-yl)sulfinylurea
CID 146318114
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea
CID 142587954
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-[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-(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-(1-methylazepan-4-yl)sulfinylurea
CID 137403189
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-yl)azetidin-3-yl]sulfinylurea
CID 142513151
1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142513206
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxypropyl)azetidin-3-yl]sulfonylurea
CID 137403185

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea (CID 138532561) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)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-hydroxyethyl)pyrazol-3-yl]sulfinylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)c1ccn(CCO)n1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea?
The InChIKey is YMECOCZFMHTWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-10-9-22-8-7-16(20-22)26(25)21-18(24)19-17-14-5-1-3-12(14)11-13-4-2-6-15(13)17/h7-8,11,23H,1-6,9-10H2,(H2,19,21,24).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea has a molecular weight of 374.47 g/mol, XLogP of 1.70, 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-hydroxyethyl)pyrazol-3-yl]sulfinylurea is sourced from PubChem (CID 138532561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).