1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C19H21FN4O3S — CID 142588096

IUPAC1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(c(F)c3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C2CC2)n1
InChIInChI=1S/C19H21FN4O3S/c20-17-12-3-1-5-14(12)18(15-6-2-4-13(15)17)21-19(25)23-28(26,27)16-9-10-24(22-16)11-7-8-11/h9-11H,1-8H2,(H2,21,23,25)
InChIKeyJPLQVDJPINLQOZ-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.84
Rot. Bonds4

About 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142588096) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142588096
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(c(F)c3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C2CC2)n1
InChIInChI=1S/C19H21FN4O3S/c20-17-12-3-1-5-14(12)18(15-6-2-4-13(15)17)21-19(25)23-28(26,27)16-9-10-24(22-16)11-7-8-11/h9-11H,1-8H2,(H2,21,23,25)
InChIKeyJPLQVDJPINLQOZ-UHFFFAOYSA-N
XLogP2.84
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142588096) is 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(c(F)c3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C2CC2)n1.
What is the InChIKey of 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is JPLQVDJPINLQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c20-17-12-3-1-5-14(12)18(15-6-2-4-13(15)17)21-19(25)23-28(26,27)16-9-10-24(22-16)11-7-8-11/h9-11H,1-8H2,(H2,21,23,25).
What are the key properties of 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 404.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142588096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).