2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid

C17H17F3N4O5 — CID 166189472

IUPAC2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cc(C(=O)OCCc3cncn3C)[nH]n2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O3.C2HF3O2/c1-10-3-4-14(22-10)12-7-13(18-17-12)15(20)21-6-5-11-8-16-9-19(11)2;3-2(4,5)1(6)7/h3-4,7-9H,5-6H2,1-2H3,(H,17,18);(H,6,7)
InChIKeyUISPKSMVRKPYQQ-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.74
Rot. Bonds5

About 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid

2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166189472) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID166189472
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cc(C(=O)OCCc3cncn3C)[nH]n2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O3.C2HF3O2/c1-10-3-4-14(22-10)12-7-13(18-17-12)15(20)21-6-5-11-8-16-9-19(11)2;3-2(4,5)1(6)7/h3-4,7-9H,5-6H2,1-2H3,(H,17,18);(H,6,7)
InChIKeyUISPKSMVRKPYQQ-UHFFFAOYSA-N
XLogP2.74
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 166189472) is 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cc(C(=O)OCCc3cncn3C)[nH]n2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UISPKSMVRKPYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3.C2HF3O2/c1-10-3-4-14(22-10)12-7-13(18-17-12)15(20)21-6-5-11-8-16-9-19(11)2;3-2(4,5)1(6)7/h3-4,7-9H,5-6H2,1-2H3,(H,17,18);(H,6,7).
What are the key properties of 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 414.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166189472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).