ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate

C16H16F3N5O3 — CID 19775935

IUPACethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1nnc2ccc(Oc3cc(C(F)(F)F)n(C)n3)cc21
InChIInChI=1S/C16H16F3N5O3/c1-4-26-15(25)9(2)24-12-7-10(5-6-11(12)20-22-24)27-14-8-13(16(17,18)19)23(3)21-14/h5-9H,4H2,1-3H3
InChIKeyOIPQHDZMVIDZDY-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.10
Rot. Bonds5

About ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate

ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate (PubChem CID 19775935) has the molecular formula C16H16F3N5O3 and a molecular weight of 383.33 g/mol. Its IUPAC name is ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
PubChem CID19775935
Molecular FormulaC16H16F3N5O3
Molecular Weight383.33 g/mol
Exact Mass383.12
IUPAC Nameethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1nnc2ccc(Oc3cc(C(F)(F)F)n(C)n3)cc21
InChIInChI=1S/C16H16F3N5O3/c1-4-26-15(25)9(2)24-12-7-10(5-6-11(12)20-22-24)27-14-8-13(16(17,18)19)23(3)21-14/h5-9H,4H2,1-3H3
InChIKeyOIPQHDZMVIDZDY-UHFFFAOYSA-N
XLogP3.10
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate?
The IUPAC name of ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate (CID 19775935) is ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate is CCOC(=O)C(C)n1nnc2ccc(Oc3cc(C(F)(F)F)n(C)n3)cc21.
What is the InChIKey of ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate?
The InChIKey is OIPQHDZMVIDZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O3/c1-4-26-15(25)9(2)24-12-7-10(5-6-11(12)20-22-24)27-14-8-13(16(17,18)19)23(3)21-14/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate?
ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate has a molecular weight of 383.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propanoate is sourced from PubChem (CID 19775935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).