3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide

C14H20F3N3O2 — CID 97009963

IUPAC3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCn1cc(CCC(=O)N(CC(F)(F)F)[C@H]2CCCOC2)cn1
InChIInChI=1S/C14H20F3N3O2/c1-19-8-11(7-18-19)4-5-13(21)20(10-14(15,16)17)12-3-2-6-22-9-12/h7-8,12H,2-6,9-10H2,1H3/t12-/m0/s1
InChIKeyUNUMBBBLSYMTMM-LBPRGKRZSA-N
MW319.33 g/mol
LogP1.92
Rot. Bonds5

About 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide

3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 97009963) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID97009963
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCn1cc(CCC(=O)N(CC(F)(F)F)[C@H]2CCCOC2)cn1
InChIInChI=1S/C14H20F3N3O2/c1-19-8-11(7-18-19)4-5-13(21)20(10-14(15,16)17)12-3-2-6-22-9-12/h7-8,12H,2-6,9-10H2,1H3/t12-/m0/s1
InChIKeyUNUMBBBLSYMTMM-LBPRGKRZSA-N
XLogP1.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 97009963) is 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide is Cn1cc(CCC(=O)N(CC(F)(F)F)[C@H]2CCCOC2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is UNUMBBBLSYMTMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-19-8-11(7-18-19)4-5-13(21)20(10-14(15,16)17)12-3-2-6-22-9-12/h7-8,12H,2-6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide?
3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 319.33 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-N-[(3S)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 97009963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).