1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C24H22F3N5O2 — CID 162665613

IUPAC1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)c1
InChIInChI=1S/C24H22F3N5O2/c1-14(2)15-5-3-6-16(11-15)32-17(12-21(31-32)24(25,26)27)13-28-23(34)30-20-8-4-7-19-18(20)9-10-22(33)29-19/h3-12,14H,13H2,1-2H3,(H,29,33)(H2,28,30,34)
InChIKeyFZDLIOQXLTYMPH-UHFFFAOYSA-N
MW469.47 g/mol
LogP5.18
Rot. Bonds5

About 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 162665613) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID162665613
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)c1
InChIInChI=1S/C24H22F3N5O2/c1-14(2)15-5-3-6-16(11-15)32-17(12-21(31-32)24(25,26)27)13-28-23(34)30-20-8-4-7-19-18(20)9-10-22(33)29-19/h3-12,14H,13H2,1-2H3,(H,29,33)(H2,28,30,34)
InChIKeyFZDLIOQXLTYMPH-UHFFFAOYSA-N
XLogP5.18
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 162665613) is 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is CC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)c1.
What is the InChIKey of 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is FZDLIOQXLTYMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-14(2)15-5-3-6-16(11-15)32-17(12-21(31-32)24(25,26)27)13-28-23(34)30-20-8-4-7-19-18(20)9-10-22(33)29-19/h3-12,14H,13H2,1-2H3,(H,29,33)(H2,28,30,34).
What are the key properties of 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 469.47 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 162665613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).