3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea

C18H21F3N4O6S2 — CID 67088102

IUPAC3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea
SMILESCS(=O)(=O)N(C(=O)NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21)S(C)(=O)=O
InChIInChI=1S/C18H21F3N4O6S2/c1-32(28,29)25(33(2,30)31)17(27)22-15-6-4-12-7-11(3-5-14(12)15)8-24-9-13(10-26)16(23-24)18(19,20)21/h3,5,7,9,15,26H,4,6,8,10H2,1-2H3,(H,22,27)
InChIKeyYGTADEHEWYNAKV-UHFFFAOYSA-N
MW510.52 g/mol
LogP1.36
Rot. Bonds6

About 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea

3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea (PubChem CID 67088102) has the molecular formula C18H21F3N4O6S2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea.

Molecular Properties

Compound Name3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea
PubChem CID67088102
Molecular FormulaC18H21F3N4O6S2
Molecular Weight510.52 g/mol
Exact Mass510.09
IUPAC Name3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea
SMILESCS(=O)(=O)N(C(=O)NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21)S(C)(=O)=O
InChIInChI=1S/C18H21F3N4O6S2/c1-32(28,29)25(33(2,30)31)17(27)22-15-6-4-12-7-11(3-5-14(12)15)8-24-9-13(10-26)16(23-24)18(19,20)21/h3,5,7,9,15,26H,4,6,8,10H2,1-2H3,(H,22,27)
InChIKeyYGTADEHEWYNAKV-UHFFFAOYSA-N
XLogP1.36
TPSA138.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea?
The IUPAC name of 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea (CID 67088102) is 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea.
What is the SMILES notation for 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea?
The canonical SMILES for 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea is CS(=O)(=O)N(C(=O)NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21)S(C)(=O)=O.
What is the InChIKey of 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea?
The InChIKey is YGTADEHEWYNAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O6S2/c1-32(28,29)25(33(2,30)31)17(27)22-15-6-4-12-7-11(3-5-14(12)15)8-24-9-13(10-26)16(23-24)18(19,20)21/h3,5,7,9,15,26H,4,6,8,10H2,1-2H3,(H,22,27).
What are the key properties of 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea?
3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea has a molecular weight of 510.52 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-1,1-bis(methylsulfonyl)urea is sourced from PubChem (CID 67088102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).