1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C20H17F5N4O2 — CID 70816426

IUPAC1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1ccc(CCO)c(F)c1
InChIInChI=1S/C20H17F5N4O2/c21-13-2-1-3-15(8-13)29-16(10-18(28-29)20(23,24)25)11-26-19(31)27-14-5-4-12(6-7-30)17(22)9-14/h1-5,8-10,30H,6-7,11H2,(H2,26,27,31)
InChIKeyQRMRVKOMJSJPOV-UHFFFAOYSA-N
MW440.37 g/mol
LogP4.03
Rot. Bonds6

About 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 70816426) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID70816426
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC Name1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1ccc(CCO)c(F)c1
InChIInChI=1S/C20H17F5N4O2/c21-13-2-1-3-15(8-13)29-16(10-18(28-29)20(23,24)25)11-26-19(31)27-14-5-4-12(6-7-30)17(22)9-14/h1-5,8-10,30H,6-7,11H2,(H2,26,27,31)
InChIKeyQRMRVKOMJSJPOV-UHFFFAOYSA-N
XLogP4.03
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-Fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]urea
CID 70816169
2-[3-fluoro-4-(2-hydroxyethyl)phenyl]-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]propanamide
CID 70816331
1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea
CID 26743422
1-(4-hydroxycyclohexyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea
CID 75363861
1-[[1-(3-Fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea
CID 172443443
2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
CID 6733719
2-[4-[2-(4-Fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]ethylurea
CID 58806649
1-[3-Tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
CID 58851702
1-(2,3-dihydro-1H-inden-5-yl)-3-[[2-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]urea
CID 66644485
1-[[2-(2,3-Dimethylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 70815819
1-((3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(2-hydroxyethyl)phenyl)urea
CID 70815884
1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 70815946

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 70816426) is 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1ccc(CCO)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is QRMRVKOMJSJPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O2/c21-13-2-1-3-15(8-13)29-16(10-18(28-29)20(23,24)25)11-26-19(31)27-14-5-4-12(6-7-30)17(22)9-14/h1-5,8-10,30H,6-7,11H2,(H2,26,27,31).
What are the key properties of 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 440.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2-hydroxyethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 70816426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).