2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C14H21F2N3O2 — CID 99604016

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C14H21F2N3O2/c1-8-6-18(7-9(2)21-8)13(20)5-12-10(3)17-19(11(12)4)14(15)16/h8-9,14H,5-7H2,1-4H3/t8-,9+
InChIKeySYENJHFUEQRGKV-DTORHVGOSA-N
MW301.34 g/mol
LogP2.07
Rot. Bonds3

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 99604016) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID99604016
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C14H21F2N3O2/c1-8-6-18(7-9(2)21-8)13(20)5-12-10(3)17-19(11(12)4)14(15)16/h8-9,14H,5-7H2,1-4H3/t8-,9+
InChIKeySYENJHFUEQRGKV-DTORHVGOSA-N
XLogP2.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 99604016) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is SYENJHFUEQRGKV-DTORHVGOSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-8-6-18(7-9(2)21-8)13(20)5-12-10(3)17-19(11(12)4)14(15)16/h8-9,14H,5-7H2,1-4H3/t8-,9+.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 301.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 99604016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).