1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C19H12Cl2F3N5O2 — CID 57334105

IUPAC1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C19H12Cl2F3N5O2/c20-10-2-1-3-12(6-10)29-13(8-16(28-29)19(22,23)24)9-25-17(30)27-18-26-14-7-11(21)4-5-15(14)31-18/h1-8H,9H2,(H2,25,26,27,30)
InChIKeyFOLHPRDBQQTYQB-UHFFFAOYSA-N
MW470.24 g/mol
LogP5.66
Rot. Bonds4

About 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 57334105) has the molecular formula C19H12Cl2F3N5O2 and a molecular weight of 470.24 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID57334105
Molecular FormulaC19H12Cl2F3N5O2
Molecular Weight470.24 g/mol
Exact Mass469.03
IUPAC Name1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C19H12Cl2F3N5O2/c20-10-2-1-3-12(6-10)29-13(8-16(28-29)19(22,23)24)9-25-17(30)27-18-26-14-7-11(21)4-5-15(14)31-18/h1-8H,9H2,(H2,25,26,27,30)
InChIKeyFOLHPRDBQQTYQB-UHFFFAOYSA-N
XLogP5.66
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.24
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 57334105) is 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1nc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is FOLHPRDBQQTYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N5O2/c20-10-2-1-3-12(6-10)29-13(8-16(28-29)19(22,23)24)9-25-17(30)27-18-26-14-7-11(21)4-5-15(14)31-18/h1-8H,9H2,(H2,25,26,27,30).
What are the key properties of 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 470.24 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzoxazol-2-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 57334105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).