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

C19H15ClF4N4O2 — CID 70816072

IUPAC1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1)Nc1ccc(CO)c(F)c1
InChIInChI=1S/C19H15ClF4N4O2/c20-12-2-5-14(6-3-12)28-15(8-17(27-28)19(22,23)24)9-25-18(30)26-13-4-1-11(10-29)16(21)7-13/h1-8,29H,9-10H2,(H2,25,26,30)
InChIKeyFWQIVVDZMVKRMX-UHFFFAOYSA-N
MW442.80 g/mol
LogP4.50
Rot. Bonds5

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

1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea (PubChem CID 70816072) has the molecular formula C19H15ClF4N4O2 and a molecular weight of 442.80 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
PubChem CID70816072
Molecular FormulaC19H15ClF4N4O2
Molecular Weight442.80 g/mol
Exact Mass442.08
IUPAC Name1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1)Nc1ccc(CO)c(F)c1
InChIInChI=1S/C19H15ClF4N4O2/c20-12-2-5-14(6-3-12)28-15(8-17(27-28)19(22,23)24)9-25-18(30)26-13-4-1-11(10-29)16(21)7-13/h1-8,29H,9-10H2,(H2,25,26,30)
InChIKeyFWQIVVDZMVKRMX-UHFFFAOYSA-N
XLogP4.50
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea (CID 70816072) is 1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1)Nc1ccc(CO)c(F)c1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The InChIKey is FWQIVVDZMVKRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N4O2/c20-12-2-5-14(6-3-12)28-15(8-17(27-28)19(22,23)24)9-25-18(30)26-13-4-1-11(10-29)16(21)7-13/h1-8,29H,9-10H2,(H2,25,26,30).
What are the key properties of 1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea has a molecular weight of 442.80 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 70816072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).