3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid

C16H24F3N3O4 — CID 154890521

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1CCC(=O)NCC1(C)CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-10-12(11(2)17-16-10)5-6-13(18)15-9-14(3)7-4-8-19-14;3-2(4,5)1(6)7/h4-9H2,1-3H3,(H,15,18)(H,16,17);(H,6,7)
InChIKeyMJCKIAFPLHGIOX-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.28
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 154890521) has the molecular formula C16H24F3N3O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID154890521
Molecular FormulaC16H24F3N3O4
Molecular Weight379.38 g/mol
Exact Mass379.17
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1CCC(=O)NCC1(C)CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-10-12(11(2)17-16-10)5-6-13(18)15-9-14(3)7-4-8-19-14;3-2(4,5)1(6)7/h4-9H2,1-3H3,(H,15,18)(H,16,17);(H,6,7)
InChIKeyMJCKIAFPLHGIOX-UHFFFAOYSA-N
XLogP2.28
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3aR,6aR)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 136586822
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid (CID 154890521) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid is Cc1n[nH]c(C)c1CCC(=O)NCC1(C)CCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MJCKIAFPLHGIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2.C2HF3O2/c1-10-12(11(2)17-16-10)5-6-13(18)15-9-14(3)7-4-8-19-14;3-2(4,5)1(6)7/h4-9H2,1-3H3,(H,15,18)(H,16,17);(H,6,7).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 379.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).