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

C20H16F6N4O2 — CID 2810120

IUPAC1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
SMILESCOc1cccc(NC(=O)Nc2c(-c3cccc(C(F)(F)F)c3)c(C(F)(F)F)nn2C)c1
InChIInChI=1S/C20H16F6N4O2/c1-30-17(28-18(31)27-13-7-4-8-14(10-13)32-2)15(16(29-30)20(24,25)26)11-5-3-6-12(9-11)19(21,22)23/h3-10H,1-2H3,(H2,27,28,31)
InChIKeyIYFOTPJOBJOXQW-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.78
Rot. Bonds4

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

1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea (PubChem CID 2810120) has the molecular formula C20H16F6N4O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
PubChem CID2810120
Molecular FormulaC20H16F6N4O2
Molecular Weight458.36 g/mol
Exact Mass458.12
IUPAC Name1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
SMILESCOc1cccc(NC(=O)Nc2c(-c3cccc(C(F)(F)F)c3)c(C(F)(F)F)nn2C)c1
InChIInChI=1S/C20H16F6N4O2/c1-30-17(28-18(31)27-13-7-4-8-14(10-13)32-2)15(16(29-30)20(24,25)26)11-5-3-6-12(9-11)19(21,22)23/h3-10H,1-2H3,(H2,27,28,31)
InChIKeyIYFOTPJOBJOXQW-UHFFFAOYSA-N
XLogP5.78
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea (CID 2810120) is 1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea is COc1cccc(NC(=O)Nc2c(-c3cccc(C(F)(F)F)c3)c(C(F)(F)F)nn2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The InChIKey is IYFOTPJOBJOXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O2/c1-30-17(28-18(31)27-13-7-4-8-14(10-13)32-2)15(16(29-30)20(24,25)26)11-5-3-6-12(9-11)19(21,22)23/h3-10H,1-2H3,(H2,27,28,31).
What are the key properties of 1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea has a molecular weight of 458.36 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 2810120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).