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

C19H16F4N4O2 — CID 70816295

IUPAC1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccccc1)Nc1ccc(CO)c(F)c1
InChIInChI=1S/C19H16F4N4O2/c20-16-8-13(7-6-12(16)11-28)25-18(29)24-10-15-9-17(19(21,22)23)26-27(15)14-4-2-1-3-5-14/h1-9,28H,10-11H2,(H2,24,25,29)
InChIKeyCPVRXURYCJTMFY-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.84
Rot. Bonds5

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

1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 70816295) has the molecular formula C19H16F4N4O2 and a molecular weight of 408.36 g/mol. Its IUPAC name is 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID70816295
Molecular FormulaC19H16F4N4O2
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccccc1)Nc1ccc(CO)c(F)c1
InChIInChI=1S/C19H16F4N4O2/c20-16-8-13(7-6-12(16)11-28)25-18(29)24-10-15-9-17(19(21,22)23)26-27(15)14-4-2-1-3-5-14/h1-9,28H,10-11H2,(H2,24,25,29)
InChIKeyCPVRXURYCJTMFY-UHFFFAOYSA-N
XLogP3.84
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816375
1-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 71557841
1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816617
1-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816455
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
CID 70816584
1-[[1-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238763
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816411
1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 87087889
1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238610
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea
CID 71565792
1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 71238690
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyridin-3-ylurea
CID 71238405

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 70816295) is 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1ccccc1)Nc1ccc(CO)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is CPVRXURYCJTMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2/c20-16-8-13(7-6-12(16)11-28)25-18(29)24-10-15-9-17(19(21,22)23)26-27(15)14-4-2-1-3-5-14/h1-9,28H,10-11H2,(H2,24,25,29).
What are the key properties of 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 408.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 70816295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).