1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C18H22F3N3O4S — CID 118743840

IUPAC1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCn1ncc2c1CN(C(=O)Cc1cccs1)CC2COC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S.C2HF3O2/c1-3-19-15-10-18(16(20)7-13-5-4-6-22-13)9-12(11-21-2)14(15)8-17-19;3-2(4,5)1(6)7/h4-6,8,12H,3,7,9-11H2,1-2H3;(H,6,7)
InChIKeyVCIKMTBOWGKAKW-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.91
Rot. Bonds5

About 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743840) has the molecular formula C18H22F3N3O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118743840
Molecular FormulaC18H22F3N3O4S
Molecular Weight433.45 g/mol
Exact Mass433.13
IUPAC Name1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCn1ncc2c1CN(C(=O)Cc1cccs1)CC2COC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S.C2HF3O2/c1-3-19-15-10-18(16(20)7-13-5-4-6-22-13)9-12(11-21-2)14(15)8-17-19;3-2(4,5)1(6)7/h4-6,8,12H,3,7,9-11H2,1-2H3;(H,6,7)
InChIKeyVCIKMTBOWGKAKW-UHFFFAOYSA-N
XLogP2.91
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 118743840) is 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is CCn1ncc2c1CN(C(=O)Cc1cccs1)CC2COC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VCIKMTBOWGKAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.C2HF3O2/c1-3-19-15-10-18(16(20)7-13-5-4-6-22-13)9-12(11-21-2)14(15)8-17-19;3-2(4,5)1(6)7/h4-6,8,12H,3,7,9-11H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 433.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).