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

C20H28N4O4S — CID 142587949

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea
SMILESCN1C(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C=CN1CCCO
InChIInChI=1S/C20H28N4O4S/c1-23-18(9-11-24(23)10-4-12-25)29(27,28)22-20(26)21-19-16-7-2-5-14(16)13-15-6-3-8-17(15)19/h9,11,13,18,25H,2-8,10,12H2,1H3,(H2,21,22,26)
InChIKeyQFJLGTJASLQNRG-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.50
Rot. Bonds6

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea (PubChem CID 142587949) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea
PubChem CID142587949
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea
SMILESCN1C(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C=CN1CCCO
InChIInChI=1S/C20H28N4O4S/c1-23-18(9-11-24(23)10-4-12-25)29(27,28)22-20(26)21-19-16-7-2-5-14(16)13-15-6-3-8-17(15)19/h9,11,13,18,25H,2-8,10,12H2,1H3,(H2,21,22,26)
InChIKeyQFJLGTJASLQNRG-UHFFFAOYSA-N
XLogP1.50
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[(1,3-dimethyl-2,4-dioxo-1,3-diazinan-5-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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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-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea (CID 142587949) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea is CN1C(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C=CN1CCCO.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea?
The InChIKey is QFJLGTJASLQNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-23-18(9-11-24(23)10-4-12-25)29(27,28)22-20(26)21-19-16-7-2-5-14(16)13-15-6-3-8-17(15)19/h9,11,13,18,25H,2-8,10,12H2,1H3,(H2,21,22,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea has a molecular weight of 420.54 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 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-[[1-(3-hydroxypropyl)-2-methyl-3H-pyrazol-3-yl]sulfonyl]urea is sourced from PubChem (CID 142587949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).