tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate

C17H21F3N2O4 — CID 18996920

IUPACtert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate
SMILESCCn1cc(C(=O)C(C(=O)OC(C)(C)C)C(=O)C2CC2)c(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N2O4/c1-5-22-8-10(14(21-22)17(18,19)20)13(24)11(12(23)9-6-7-9)15(25)26-16(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyJMQIFEIKUGMWOJ-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate

tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate (PubChem CID 18996920) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate
PubChem CID18996920
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Nametert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate
SMILESCCn1cc(C(=O)C(C(=O)OC(C)(C)C)C(=O)C2CC2)c(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N2O4/c1-5-22-8-10(14(21-22)17(18,19)20)13(24)11(12(23)9-6-7-9)15(25)26-16(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyJMQIFEIKUGMWOJ-UHFFFAOYSA-N
XLogP3.04
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate?
The IUPAC name of tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate (CID 18996920) is tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate is CCn1cc(C(=O)C(C(=O)OC(C)(C)C)C(=O)C2CC2)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate?
The InChIKey is JMQIFEIKUGMWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-5-22-8-10(14(21-22)17(18,19)20)13(24)11(12(23)9-6-7-9)15(25)26-16(2,3)4/h8-9,11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate?
tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate has a molecular weight of 374.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclopropanecarbonyl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate is sourced from PubChem (CID 18996920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).