1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea

C21H29FN4O2 — CID 118774646

IUPAC1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
SMILESCCc1nn(C)c(NC(=O)NCC2(c3cccc(F)c3)CCOCC2)c1CC
InChIInChI=1S/C21H29FN4O2/c1-4-17-18(5-2)25-26(3)19(17)24-20(27)23-14-21(9-11-28-12-10-21)15-7-6-8-16(22)13-15/h6-8,13H,4-5,9-12,14H2,1-3H3,(H2,23,24,27)
InChIKeyURWLPXXPIOXFTJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.55
Rot. Bonds6

About 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea

1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea (PubChem CID 118774646) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
PubChem CID118774646
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
SMILESCCc1nn(C)c(NC(=O)NCC2(c3cccc(F)c3)CCOCC2)c1CC
InChIInChI=1S/C21H29FN4O2/c1-4-17-18(5-2)25-26(3)19(17)24-20(27)23-14-21(9-11-28-12-10-21)15-7-6-8-16(22)13-15/h6-8,13H,4-5,9-12,14H2,1-3H3,(H2,23,24,27)
InChIKeyURWLPXXPIOXFTJ-UHFFFAOYSA-N
XLogP3.55
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea?
The IUPAC name of 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea (CID 118774646) is 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea.
What is the SMILES notation for 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea?
The canonical SMILES for 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea is CCc1nn(C)c(NC(=O)NCC2(c3cccc(F)c3)CCOCC2)c1CC.
What is the InChIKey of 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea?
The InChIKey is URWLPXXPIOXFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-4-17-18(5-2)25-26(3)19(17)24-20(27)23-14-21(9-11-28-12-10-21)15-7-6-8-16(22)13-15/h6-8,13H,4-5,9-12,14H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea?
1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea has a molecular weight of 388.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea is sourced from PubChem (CID 118774646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).