1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea

C18H14ClF3N4O2 — CID 11711279

IUPAC1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C18H14ClF3N4O2/c1-26-15(8-9-23-26)14-10-13(6-7-16(14)28-18(20,21)22)25-17(27)24-12-4-2-11(19)3-5-12/h2-10H,1H3,(H2,24,25,27)
InChIKeyPRXZJWYJIDOHSL-UHFFFAOYSA-N
MW410.78 g/mol
LogP5.28
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea

1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea (PubChem CID 11711279) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea
PubChem CID11711279
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C18H14ClF3N4O2/c1-26-15(8-9-23-26)14-10-13(6-7-16(14)28-18(20,21)22)25-17(27)24-12-4-2-11(19)3-5-12/h2-10H,1H3,(H2,24,25,27)
InChIKeyPRXZJWYJIDOHSL-UHFFFAOYSA-N
XLogP5.28
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea (CID 11711279) is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OC(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PRXZJWYJIDOHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-26-15(8-9-23-26)14-10-13(6-7-16(14)28-18(20,21)22)25-17(27)24-12-4-2-11(19)3-5-12/h2-10H,1H3,(H2,24,25,27).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 410.78 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11711279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).