1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea

C18H21F3N4O3 — CID 126793253

IUPAC1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
SMILESO=C(NCC1(CCO)CCOC1)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)13-1-3-15(4-2-13)25-10-14(9-23-25)24-16(27)22-11-17(5-7-26)6-8-28-12-17/h1-4,9-10,26H,5-8,11-12H2,(H2,22,24,27)
InChIKeyHBPNECCYACMKKM-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.80
Rot. Bonds6

About 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea

1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea (PubChem CID 126793253) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
PubChem CID126793253
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
SMILESO=C(NCC1(CCO)CCOC1)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)13-1-3-15(4-2-13)25-10-14(9-23-25)24-16(27)22-11-17(5-7-26)6-8-28-12-17/h1-4,9-10,26H,5-8,11-12H2,(H2,22,24,27)
InChIKeyHBPNECCYACMKKM-UHFFFAOYSA-N
XLogP2.80
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea with MolForge

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Related Compounds

1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
CID 111458949
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
CID 126787623
3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid
CID 122087391
N'-(3-aminopropyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide
CID 166237463
(2S,4S)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]piperidine-4-carboxamide
CID 120639665
N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide
CID 166231711
N-[[(3S)-3-hydroxyoxolan-3-yl]methyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 129397923
1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 126781306
N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]-4-(trifluoromethyl)benzamide
CID 53168039
2,2,2-trifluoro-N-(1-pyridin-4-ylpyrazol-4-yl)acetamide
CID 110470975
3-(3-chlorophenyl)-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-methylpropanamide
CID 109478662
2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethanol
CID 117230397

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
The IUPAC name of 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea (CID 126793253) is 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea is O=C(NCC1(CCO)CCOC1)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
The InChIKey is HBPNECCYACMKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c19-18(20,21)13-1-3-15(4-2-13)25-10-14(9-23-25)24-16(27)22-11-17(5-7-26)6-8-28-12-17/h1-4,9-10,26H,5-8,11-12H2,(H2,22,24,27).
What are the key properties of 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea has a molecular weight of 398.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea is sourced from PubChem (CID 126793253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).