1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea

C22H23F6N7O4 — CID 146553725

IUPAC1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(CC(O)CO)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H23F6N7O4/c1-3-39-17-6-12(5-16(31-17)21(23,24)25)30-20(38)29-7-13-4-11(2)18(33-32-13)15-9-35(8-14(37)10-36)34-19(15)22(26,27)28/h4-6,9,14,36-37H,3,7-8,10H2,1-2H3,(H2,29,30,31,38)
InChIKeyLFBXBYOWYQGYOH-UHFFFAOYSA-N
MW563.46 g/mol
LogP3.15
Rot. Bonds9

About 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea

1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 146553725) has the molecular formula C22H23F6N7O4 and a molecular weight of 563.46 g/mol. Its IUPAC name is 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID146553725
Molecular FormulaC22H23F6N7O4
Molecular Weight563.46 g/mol
Exact Mass563.17
IUPAC Name1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(CC(O)CO)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H23F6N7O4/c1-3-39-17-6-12(5-16(31-17)21(23,24)25)30-20(38)29-7-13-4-11(2)18(33-32-13)15-9-35(8-14(37)10-36)34-19(15)22(26,27)28/h4-6,9,14,36-37H,3,7-8,10H2,1-2H3,(H2,29,30,31,38)
InChIKeyLFBXBYOWYQGYOH-UHFFFAOYSA-N
XLogP3.15
TPSA147.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea (CID 146553725) is 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea is CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(CC(O)CO)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is LFBXBYOWYQGYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N7O4/c1-3-39-17-6-12(5-16(31-17)21(23,24)25)30-20(38)29-7-13-4-11(2)18(33-32-13)15-9-35(8-14(37)10-36)34-19(15)22(26,27)28/h4-6,9,14,36-37H,3,7-8,10H2,1-2H3,(H2,29,30,31,38).
What are the key properties of 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 563.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 146553725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).