ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid

C19H24F3N5O5 — CID 155865884

IUPACethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CN(C(=O)Cc2ccn(C)n2)Cc2ncn(CC)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O3.C2HF3O2/c1-4-21-11-18-14-10-22(9-13(16(14)21)17(24)25-5-2)15(23)8-12-6-7-20(3)19-12;3-2(4,5)1(6)7/h6-7,11,13H,4-5,8-10H2,1-3H3;(H,6,7)
InChIKeyKOKFAKKLYVOBIC-UHFFFAOYSA-N
MW459.43 g/mol
LogP1.50
Rot. Bonds5

About ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid

ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155865884) has the molecular formula C19H24F3N5O5 and a molecular weight of 459.43 g/mol. Its IUPAC name is ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID155865884
Molecular FormulaC19H24F3N5O5
Molecular Weight459.43 g/mol
Exact Mass459.17
IUPAC Nameethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CN(C(=O)Cc2ccn(C)n2)Cc2ncn(CC)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O3.C2HF3O2/c1-4-21-11-18-14-10-22(9-13(16(14)21)17(24)25-5-2)15(23)8-12-6-7-20(3)19-12;3-2(4,5)1(6)7/h6-7,11,13H,4-5,8-10H2,1-3H3;(H,6,7)
InChIKeyKOKFAKKLYVOBIC-UHFFFAOYSA-N
XLogP1.50
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid (CID 155865884) is ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)C1CN(C(=O)Cc2ccn(C)n2)Cc2ncn(CC)c21.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is KOKFAKKLYVOBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3.C2HF3O2/c1-4-21-11-18-14-10-22(9-13(16(14)21)17(24)25-5-2)15(23)8-12-6-7-20(3)19-12;3-2(4,5)1(6)7/h6-7,11,13H,4-5,8-10H2,1-3H3;(H,6,7).
What are the key properties of ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 459.43 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5-[2-(1-methylpyrazol-3-yl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).