1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea

C19H13ClF3N5O3 — CID 57333955

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1nc2c(O)cccc2o1
InChIInChI=1S/C19H13ClF3N5O3/c20-10-3-1-4-11(7-10)28-12(8-15(27-28)19(21,22)23)9-24-17(30)26-18-25-16-13(29)5-2-6-14(16)31-18/h1-8,29H,9H2,(H2,24,25,26,30)
InChIKeyNVBSAPHIPULYLS-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.71
Rot. Bonds4

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea (PubChem CID 57333955) has the molecular formula C19H13ClF3N5O3 and a molecular weight of 451.79 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea
PubChem CID57333955
Molecular FormulaC19H13ClF3N5O3
Molecular Weight451.79 g/mol
Exact Mass451.07
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1nc2c(O)cccc2o1
InChIInChI=1S/C19H13ClF3N5O3/c20-10-3-1-4-11(7-10)28-12(8-15(27-28)19(21,22)23)9-24-17(30)26-18-25-16-13(29)5-2-6-14(16)31-18/h1-8,29H,9H2,(H2,24,25,26,30)
InChIKeyNVBSAPHIPULYLS-UHFFFAOYSA-N
XLogP4.71
TPSA105.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea (CID 57333955) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1nc2c(O)cccc2o1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea?
The InChIKey is NVBSAPHIPULYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O3/c20-10-3-1-4-11(7-10)28-12(8-15(27-28)19(21,22)23)9-24-17(30)26-18-25-16-13(29)5-2-6-14(16)31-18/h1-8,29H,9H2,(H2,24,25,26,30).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea has a molecular weight of 451.79 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(4-hydroxy-1,3-benzoxazol-2-yl)urea is sourced from PubChem (CID 57333955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).