2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide

C16H26F2N4O2 — CID 47080212

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCCCCN1CCOCC1
InChIInChI=1S/C16H26F2N4O2/c1-12-14(13(2)22(20-12)16(17)18)11-15(23)19-5-3-4-6-21-7-9-24-10-8-21/h16H,3-11H2,1-2H3,(H,19,23)
InChIKeyZJARIHLPJKSQAG-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.67
Rot. Bonds8

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide (PubChem CID 47080212) has the molecular formula C16H26F2N4O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide
PubChem CID47080212
Molecular FormulaC16H26F2N4O2
Molecular Weight344.41 g/mol
Exact Mass344.20
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCCCCN1CCOCC1
InChIInChI=1S/C16H26F2N4O2/c1-12-14(13(2)22(20-12)16(17)18)11-15(23)19-5-3-4-6-21-7-9-24-10-8-21/h16H,3-11H2,1-2H3,(H,19,23)
InChIKeyZJARIHLPJKSQAG-UHFFFAOYSA-N
XLogP1.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide (CID 47080212) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide is Cc1nn(C(F)F)c(C)c1CC(=O)NCCCCN1CCOCC1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide?
The InChIKey is ZJARIHLPJKSQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N4O2/c1-12-14(13(2)22(20-12)16(17)18)11-15(23)19-5-3-4-6-21-7-9-24-10-8-21/h16H,3-11H2,1-2H3,(H,19,23).
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide has a molecular weight of 344.41 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-morpholin-4-ylbutyl)acetamide is sourced from PubChem (CID 47080212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).