1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea

C20H15ClF6N4O2 — CID 11363880

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C20H15ClF6N4O2/c1-31-17(15(21)9-28-31)14-8-12(3-4-16(14)33-2)29-18(32)30-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h3-9H,1-2H3,(H2,29,30,32)
InChIKeyGQIUEHHCLZDZIU-UHFFFAOYSA-N
MW492.81 g/mol
LogP6.43
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea (PubChem CID 11363880) has the molecular formula C20H15ClF6N4O2 and a molecular weight of 492.81 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea
PubChem CID11363880
Molecular FormulaC20H15ClF6N4O2
Molecular Weight492.81 g/mol
Exact Mass492.08
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C20H15ClF6N4O2/c1-31-17(15(21)9-28-31)14-8-12(3-4-16(14)33-2)29-18(32)30-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h3-9H,1-2H3,(H2,29,30,32)
InChIKeyGQIUEHHCLZDZIU-UHFFFAOYSA-N
XLogP6.43
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea (CID 11363880) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea is COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Cl)cnn1C.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
The InChIKey is GQIUEHHCLZDZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF6N4O2/c1-31-17(15(21)9-28-31)14-8-12(3-4-16(14)33-2)29-18(32)30-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h3-9H,1-2H3,(H2,29,30,32).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea has a molecular weight of 492.81 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea is sourced from PubChem (CID 11363880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).