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

C20H22F3N7O2 — CID 137377898

IUPAC1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cnn(C)c3C)nn2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N7O2/c1-5-32-17-8-13(7-16(27-17)20(21,22)23)26-19(31)24-9-14-6-11(2)18(29-28-14)15-10-25-30(4)12(15)3/h6-8,10H,5,9H2,1-4H3,(H2,24,26,27,31)
InChIKeyKUKQZWDCJIGBHD-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.63
Rot. Bonds6

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

1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 137377898) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID137377898
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cnn(C)c3C)nn2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N7O2/c1-5-32-17-8-13(7-16(27-17)20(21,22)23)26-19(31)24-9-14-6-11(2)18(29-28-14)15-10-25-30(4)12(15)3/h6-8,10H,5,9H2,1-4H3,(H2,24,26,27,31)
InChIKeyKUKQZWDCJIGBHD-UHFFFAOYSA-N
XLogP3.63
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-Ethoxy-6-(trifluoromethyl)pyridin-4-yl)-3-((5-methyl-6-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)pyridazin-3-yl)methyl)urea
CID 137377911
1-(6-Cyano-2-ethoxy-3-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377731
1-(6-Chloro-2-ethoxy-3-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377828
1-(2-Chloro-6-ethoxypyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377865
1-(3-Chloro-2-ethoxy-6-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377874
1-(2-Chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea
CID 164626769
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxypyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960128
1-(2-Cyano-6-ethoxypyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377721
1-[2-(2-Hydroxyethoxy)-3-methyl-6-(trifluoromethyl)pyridin-4-yl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377728
1-(2-Ethoxy-6-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377733
1-(2-Ethoxy-3,6-dimethylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377763

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea (CID 137377898) is 1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea is CCOc1cc(NC(=O)NCc2cc(C)c(-c3cnn(C)c3C)nn2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is KUKQZWDCJIGBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-5-32-17-8-13(7-16(27-17)20(21,22)23)26-19(31)24-9-14-6-11(2)18(29-28-14)15-10-25-30(4)12(15)3/h6-8,10H,5,9H2,1-4H3,(H2,24,26,27,31).
What are the key properties of 1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 449.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(1,5-dimethylpyrazol-4-yl)-5-methylpyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 137377898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).