ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate

C20H24F3N3O4 — CID 142394832

IUPACethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESC=CC(O)c1cncc(Oc2c(C)c(C(=O)OCC)nn2C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C20H24F3N3O4/c1-7-13(27)12-9-24-10-14(15(12)20(21,22)23)30-17-11(3)16(18(28)29-8-2)25-26(17)19(4,5)6/h7,9-10,13,27H,1,8H2,2-6H3
InChIKeyNIESTHNJSDMBTQ-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.55
Rot. Bonds6

About ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate

ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142394832) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
PubChem CID142394832
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Nameethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESC=CC(O)c1cncc(Oc2c(C)c(C(=O)OCC)nn2C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C20H24F3N3O4/c1-7-13(27)12-9-24-10-14(15(12)20(21,22)23)30-17-11(3)16(18(28)29-8-2)25-26(17)19(4,5)6/h7,9-10,13,27H,1,8H2,2-6H3
InChIKeyNIESTHNJSDMBTQ-UHFFFAOYSA-N
XLogP4.55
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (CID 142394832) is ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is C=CC(O)c1cncc(Oc2c(C)c(C(=O)OCC)nn2C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is NIESTHNJSDMBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-7-13(27)12-9-24-10-14(15(12)20(21,22)23)30-17-11(3)16(18(28)29-8-2)25-26(17)19(4,5)6/h7,9-10,13,27H,1,8H2,2-6H3.
What are the key properties of ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-[[5-(1-hydroxyprop-2-enyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142394832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).