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

C19H15F5N4O2 — CID 70816375

IUPAC1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1ccc(CO)c(F)c1
InChIInChI=1S/C19H15F5N4O2/c20-12-2-1-3-14(6-12)28-15(8-17(27-28)19(22,23)24)9-25-18(30)26-13-5-4-11(10-29)16(21)7-13/h1-8,29H,9-10H2,(H2,25,26,30)
InChIKeyVCSJPJSDCSAOQX-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.98
Rot. Bonds5

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

1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 70816375) has the molecular formula C19H15F5N4O2 and a molecular weight of 426.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID70816375
Molecular FormulaC19H15F5N4O2
Molecular Weight426.35 g/mol
Exact Mass426.11
IUPAC Name1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1ccc(CO)c(F)c1
InChIInChI=1S/C19H15F5N4O2/c20-12-2-1-3-14(6-12)28-15(8-17(27-28)19(22,23)24)9-25-18(30)26-13-5-4-11(10-29)16(21)7-13/h1-8,29H,9-10H2,(H2,25,26,30)
InChIKeyVCSJPJSDCSAOQX-UHFFFAOYSA-N
XLogP3.98
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816295
1-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 71557841
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816411
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-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-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
CID 70816600
1-[[1-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238763
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-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 70816375) is 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(hydroxymethyl)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(CO)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is VCSJPJSDCSAOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N4O2/c20-12-2-1-3-14(6-12)28-15(8-17(27-28)19(22,23)24)9-25-18(30)26-13-5-4-11(10-29)16(21)7-13/h1-8,29H,9-10H2,(H2,25,26,30).
What are the key properties of 1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 426.35 g/mol, XLogP of 3.98, 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-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 70816375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).