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

C20H17ClF4N4O2 — CID 70816086

IUPAC1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
SMILESCc1cc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)c(F)c2)ccc1Cl
InChIInChI=1S/C20H17ClF4N4O2/c1-11-6-14(4-5-16(11)21)29-15(8-18(28-29)20(23,24)25)9-26-19(31)27-13-3-2-12(10-30)17(22)7-13/h2-8,30H,9-10H2,1H3,(H2,26,27,31)
InChIKeyYZHIXACXEMYXBX-UHFFFAOYSA-N
MW456.83 g/mol
LogP4.81
Rot. Bonds5

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

1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea (PubChem CID 70816086) has the molecular formula C20H17ClF4N4O2 and a molecular weight of 456.83 g/mol. Its IUPAC name is 1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
PubChem CID70816086
Molecular FormulaC20H17ClF4N4O2
Molecular Weight456.83 g/mol
Exact Mass456.10
IUPAC Name1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
SMILESCc1cc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)c(F)c2)ccc1Cl
InChIInChI=1S/C20H17ClF4N4O2/c1-11-6-14(4-5-16(11)21)29-15(8-18(28-29)20(23,24)25)9-26-19(31)27-13-3-2-12(10-30)17(22)7-13/h2-8,30H,9-10H2,1H3,(H2,26,27,31)
InChIKeyYZHIXACXEMYXBX-UHFFFAOYSA-N
XLogP4.81
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.83
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea (CID 70816086) is 1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea is Cc1cc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)c(F)c2)ccc1Cl.
What is the InChIKey of 1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The InChIKey is YZHIXACXEMYXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N4O2/c1-11-6-14(4-5-16(11)21)29-15(8-18(28-29)20(23,24)25)9-26-19(31)27-13-3-2-12(10-30)17(22)7-13/h2-8,30H,9-10H2,1H3,(H2,26,27,31).
What are the key properties of 1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea has a molecular weight of 456.83 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 70816086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).