ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate

C16H18F3N3O2 — CID 86606330

IUPACethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C
InChIInChI=1S/C16H18F3N3O2/c1-4-24-14(23)7-11-9-22(21-15(11)10(2)3)13-6-5-12(8-20-13)16(17,18)19/h5-6,8-10H,4,7H2,1-3H3
InChIKeyMVHAOIZSNVQETE-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.52
Rot. Bonds5

About ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate

ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate (PubChem CID 86606330) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate
PubChem CID86606330
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C
InChIInChI=1S/C16H18F3N3O2/c1-4-24-14(23)7-11-9-22(21-15(11)10(2)3)13-6-5-12(8-20-13)16(17,18)19/h5-6,8-10H,4,7H2,1-3H3
InChIKeyMVHAOIZSNVQETE-UHFFFAOYSA-N
XLogP3.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate (CID 86606330) is ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate is CCOC(=O)Cc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C.
What is the InChIKey of ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate?
The InChIKey is MVHAOIZSNVQETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-4-24-14(23)7-11-9-22(21-15(11)10(2)3)13-6-5-12(8-20-13)16(17,18)19/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate?
ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate has a molecular weight of 341.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 86606330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).