1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea

C19H15F3N8O3 — CID 68641120

IUPAC1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-n2cc(C(F)(F)F)cn2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1
InChIInChI=1S/C19H15F3N8O3/c1-2-24-17(31)27-15-4-14(30-9-12(7-26-30)19(20,21)22)13(8-25-15)10-3-11(6-23-5-10)16-28-29-18(32)33-16/h3-9H,2H2,1H3,(H,29,32)(H2,24,25,27,31)
InChIKeyCHQAZMNJXLCKPX-UHFFFAOYSA-N
MW460.38 g/mol
LogP2.83
Rot. Bonds5

About 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea

1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea (PubChem CID 68641120) has the molecular formula C19H15F3N8O3 and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea
PubChem CID68641120
Molecular FormulaC19H15F3N8O3
Molecular Weight460.38 g/mol
Exact Mass460.12
IUPAC Name1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-n2cc(C(F)(F)F)cn2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1
InChIInChI=1S/C19H15F3N8O3/c1-2-24-17(31)27-15-4-14(30-9-12(7-26-30)19(20,21)22)13(8-25-15)10-3-11(6-23-5-10)16-28-29-18(32)33-16/h3-9H,2H2,1H3,(H,29,32)(H2,24,25,27,31)
InChIKeyCHQAZMNJXLCKPX-UHFFFAOYSA-N
XLogP2.83
TPSA143.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea (CID 68641120) is 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(-n2cc(C(F)(F)F)cn2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1.
What is the InChIKey of 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea?
The InChIKey is CHQAZMNJXLCKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8O3/c1-2-24-17(31)27-15-4-14(30-9-12(7-26-30)19(20,21)22)13(8-25-15)10-3-11(6-23-5-10)16-28-29-18(32)33-16/h3-9H,2H2,1H3,(H,29,32)(H2,24,25,27,31).
What are the key properties of 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea?
1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea has a molecular weight of 460.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]urea is sourced from PubChem (CID 68641120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).