3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate

C11H16F3N3O4 — CID 155389668

IUPAC3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate
SMILESCOCCC(=O)[NH2+]c1cnn(C)c1.O=C([O-])CC(F)(F)F
InChIInChI=1S/C8H13N3O2.C3H3F3O2/c1-11-6-7(5-9-11)10-8(12)3-4-13-2;4-3(5,6)1-2(7)8/h5-6H,3-4H2,1-2H3,(H,10,12);1H2,(H,7,8)
InChIKeyMSVBDXDHBHQWEJ-UHFFFAOYSA-N
MW311.26 g/mol
LogP-1.13
Rot. Bonds5

About 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate

3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate (PubChem CID 155389668) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate
PubChem CID155389668
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate
SMILESCOCCC(=O)[NH2+]c1cnn(C)c1.O=C([O-])CC(F)(F)F
InChIInChI=1S/C8H13N3O2.C3H3F3O2/c1-11-6-7(5-9-11)10-8(12)3-4-13-2;4-3(5,6)1-2(7)8/h5-6H,3-4H2,1-2H3,(H,10,12);1H2,(H,7,8)
InChIKeyMSVBDXDHBHQWEJ-UHFFFAOYSA-N
XLogP-1.13
TPSA100.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-N-[1-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 71979170
2,2,2-trifluoroethyl N-(1-ethyl-1H-pyrazol-4-yl)carbamate
CID 43543991
N-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 45819875
4,4,4-trifluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)butanamide
CID 71810259
N-[1-(3-methoxypropyl)pyrazol-4-yl]-2,2-dimethylpropanamide
CID 75505806
methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]propanoate
CID 99614390
N-(1-methylpyrazol-4-yl)-3-(oxan-4-yloxy)propanamide
CID 136513566
N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetamide
CID 60323862
N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 60323983
2,2,2-trifluoro-N-(1-methylpyrazol-4-yl)acetamide
CID 62646800
N-[[3-[(4-aminopyrazol-1-yl)methyl]oxetan-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 87139829
2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 95741388

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate?
The IUPAC name of 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate (CID 155389668) is 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate.
What is the SMILES notation for 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate?
The canonical SMILES for 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate is COCCC(=O)[NH2+]c1cnn(C)c1.O=C([O-])CC(F)(F)F.
What is the InChIKey of 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate?
The InChIKey is MSVBDXDHBHQWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2.C3H3F3O2/c1-11-6-7(5-9-11)10-8(12)3-4-13-2;4-3(5,6)1-2(7)8/h5-6H,3-4H2,1-2H3,(H,10,12);1H2,(H,7,8).
What are the key properties of 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate?
3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate has a molecular weight of 311.26 g/mol, XLogP of -1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropanoyl-(1-methylpyrazol-4-yl)azanium;3,3,3-trifluoropropanoate is sourced from PubChem (CID 155389668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).