[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H27F3N4O4 — CID 118744302

IUPAC[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)c2cccn2C)Cc2cnn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c1-3-25-13-16-12-22(19(24)17-5-4-8-21(17)2)11-15-9-20-23(18(15)16)10-14-6-7-14;3-2(4,5)1(6)7/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3;(H,6,7)
InChIKeyLCUVBDGUFOLEFZ-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.04
Rot. Bonds6

About [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744302) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744302
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)c2cccn2C)Cc2cnn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c1-3-25-13-16-12-22(19(24)17-5-4-8-21(17)2)11-15-9-20-23(18(15)16)10-14-6-7-14;3-2(4,5)1(6)7/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3;(H,6,7)
InChIKeyLCUVBDGUFOLEFZ-UHFFFAOYSA-N
XLogP3.04
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

CID 118739380
CID 118739380
CID 118739388
CID 118739388
CID 118739633
CID 118739633
CID 118740909
CID 118740909
CID 118741105
CID 118741105
CID 118743951
CID 118743951
CID 118744159
CID 118744159
CID 118744303
CID 118744303
CID 118744373
CID 118744373
CID 129556111
CID 129556111
CID 110202798
CID 110202798
CID 118743950
CID 118743950

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744302) is [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is CCOCC1CN(C(=O)c2cccn2C)Cc2cnn(CC3CC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LCUVBDGUFOLEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.C2HF3O2/c1-3-25-13-16-12-22(19(24)17-5-4-8-21(17)2)11-15-9-20-23(18(15)16)10-14-6-7-14;3-2(4,5)1(6)7/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3;(H,6,7).
What are the key properties of [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).