[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C18H22F3N5O4 — CID 118745145

IUPAC[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)c2ccncn2)Cc2cnn(CC)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-3-21-15-12(7-19-21)8-20(9-13(15)10-23-4-2)16(22)14-5-6-17-11-18-14;3-2(4,5)1(6)7/h5-7,11,13H,3-4,8-10H2,1-2H3;(H,6,7)
InChIKeySXNLGUGKZCNHKK-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.10
Rot. Bonds5

About [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745145) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118745145
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC Name[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)c2ccncn2)Cc2cnn(CC)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-3-21-15-12(7-19-21)8-20(9-13(15)10-23-4-2)16(22)14-5-6-17-11-18-14;3-2(4,5)1(6)7/h5-7,11,13H,3-4,8-10H2,1-2H3;(H,6,7)
InChIKeySXNLGUGKZCNHKK-UHFFFAOYSA-N
XLogP2.10
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 118745145) is [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCOCC1CN(C(=O)c2ccncn2)Cc2cnn(CC)c21.O=C(O)C(F)(F)F.
What is the InChIKey of [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SXNLGUGKZCNHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.C2HF3O2/c1-3-21-15-12(7-19-21)8-20(9-13(15)10-23-4-2)16(22)14-5-6-17-11-18-14;3-2(4,5)1(6)7/h5-7,11,13H,3-4,8-10H2,1-2H3;(H,6,7).
What are the key properties of [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 429.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).