methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate

C17H18FN5O2 — CID 170741407

IUPACmethyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
SMILESCCn1cc(C2(C)CC(C(=O)OC)c3cnc4cc(F)nn4c32)cn1
InChIInChI=1S/C17H18FN5O2/c1-4-22-9-10(7-20-22)17(2)6-11(16(24)25-3)12-8-19-14-5-13(18)21-23(14)15(12)17/h5,7-9,11H,4,6H2,1-3H3
InChIKeyRESMURQOIJLFMF-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.05
Rot. Bonds3

About methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate

methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (PubChem CID 170741407) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
PubChem CID170741407
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Namemethyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
SMILESCCn1cc(C2(C)CC(C(=O)OC)c3cnc4cc(F)nn4c32)cn1
InChIInChI=1S/C17H18FN5O2/c1-4-22-9-10(7-20-22)17(2)6-11(16(24)25-3)12-8-19-14-5-13(18)21-23(14)15(12)17/h5,7-9,11H,4,6H2,1-3H3
InChIKeyRESMURQOIJLFMF-UHFFFAOYSA-N
XLogP2.05
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The IUPAC name of methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (CID 170741407) is methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate.
What is the SMILES notation for methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The canonical SMILES for methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate is CCn1cc(C2(C)CC(C(=O)OC)c3cnc4cc(F)nn4c32)cn1.
What is the InChIKey of methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The InChIKey is RESMURQOIJLFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-4-22-9-10(7-20-22)17(2)6-11(16(24)25-3)12-8-19-14-5-13(18)21-23(14)15(12)17/h5,7-9,11H,4,6H2,1-3H3.
What are the key properties of methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-ethylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate is sourced from PubChem (CID 170741407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).