3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid

C18H17F3N4O3 — CID 167836834

IUPAC3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)CCc2cccc3cnccc23)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4O.C2HF3O2/c1-11-9-15(20-19-11)18-16(21)6-5-12-3-2-4-13-10-17-8-7-14(12)13;3-2(4,5)1(6)7/h2-4,7-10H,5-6H2,1H3,(H2,18,19,20,21);(H,6,7)
InChIKeyVDWSTHGWOUMDNU-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.47
Rot. Bonds4

About 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid

3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 167836834) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID167836834
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)CCc2cccc3cnccc23)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4O.C2HF3O2/c1-11-9-15(20-19-11)18-16(21)6-5-12-3-2-4-13-10-17-8-7-14(12)13;3-2(4,5)1(6)7/h2-4,7-10H,5-6H2,1H3,(H2,18,19,20,21);(H,6,7)
InChIKeyVDWSTHGWOUMDNU-UHFFFAOYSA-N
XLogP3.47
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(aminomethyl)phenyl]-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 167770709
3-(2-hydroxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)propanamide
CID 47215990
N-(1H-indazol-6-yl)-3-isoquinolin-5-ylpropanamide
CID 155966917
3-(2-aminophenyl)-N-(5-methyl-1H-pyrazol-3-yl)propanamide
CID 107273103
2-hydroxy-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 167872069
(2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 167945977
3-isoquinolin-5-ylpropanamide
CID 82578287
1-(5-methyl-1H-pyrazol-3-yl)-3-naphthalen-1-ylurea
CID 3699828
2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide
CID 167796229
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-isoquinolin-4-ylacetamide
CID 166252631
4-isoquinolin-8-ylbutan-2-one
CID 103144158
3-(4-ethylphenyl)-N-(5-methyl-1H-pyrazol-3-yl)propanamide
CID 47215997

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid (CID 167836834) is 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)CCc2cccc3cnccc23)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VDWSTHGWOUMDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C2HF3O2/c1-11-9-15(20-19-11)18-16(21)6-5-12-3-2-4-13-10-17-8-7-14(12)13;3-2(4,5)1(6)7/h2-4,7-10H,5-6H2,1H3,(H2,18,19,20,21);(H,6,7).
What are the key properties of 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid?
3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 394.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-5-yl-N-(5-methyl-1H-pyrazol-3-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167836834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).