2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide

C9H10ClF2N3O — CID 163220333

IUPAC2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide
SMILESO=C(Cn1cc(Cl)cn1)NCCC=C(F)F
InChIInChI=1S/C9H10ClF2N3O/c10-7-4-14-15(5-7)6-9(16)13-3-1-2-8(11)12/h2,4-5H,1,3,6H2,(H,13,16)
InChIKeyOJGQCPSLCQOBRX-UHFFFAOYSA-N
MW249.65 g/mol
LogP1.82
Rot. Bonds5

About 2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide

2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide (PubChem CID 163220333) has the molecular formula C9H10ClF2N3O and a molecular weight of 249.65 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide
PubChem CID163220333
Molecular FormulaC9H10ClF2N3O
Molecular Weight249.65 g/mol
Exact Mass249.05
IUPAC Name2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide
SMILESO=C(Cn1cc(Cl)cn1)NCCC=C(F)F
InChIInChI=1S/C9H10ClF2N3O/c10-7-4-14-15(5-7)6-9(16)13-3-1-2-8(11)12/h2,4-5H,1,3,6H2,(H,13,16)
InChIKeyOJGQCPSLCQOBRX-UHFFFAOYSA-N
XLogP1.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide (CID 163220333) is 2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide is O=C(Cn1cc(Cl)cn1)NCCC=C(F)F.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide?
The InChIKey is OJGQCPSLCQOBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N3O/c10-7-4-14-15(5-7)6-9(16)13-3-1-2-8(11)12/h2,4-5H,1,3,6H2,(H,13,16).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide?
2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide has a molecular weight of 249.65 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-(4,4-difluorobut-3-enyl)acetamide is sourced from PubChem (CID 163220333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).