2-chloro-N-(1-methylpyrazol-4-yl)acetamide

C6H8ClN3O — CID 6485356

IUPAC2-chloro-N-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(NC(=O)CCl)cn1
InChIInChI=1S/C6H8ClN3O/c1-10-4-5(3-8-10)9-6(11)2-7/h3-4H,2H2,1H3,(H,9,11)
InChIKeyJKMBFTFWNDHJCA-UHFFFAOYSA-N
MW173.60 g/mol
LogP0.60
Rot. Bonds2

About 2-chloro-N-(1-methylpyrazol-4-yl)acetamide

2-chloro-N-(1-methylpyrazol-4-yl)acetamide (PubChem CID 6485356) has the molecular formula C6H8ClN3O and a molecular weight of 173.60 g/mol. Its IUPAC name is 2-chloro-N-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(1-methylpyrazol-4-yl)acetamide
PubChem CID6485356
Molecular FormulaC6H8ClN3O
Molecular Weight173.60 g/mol
Exact Mass173.04
IUPAC Name2-chloro-N-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(NC(=O)CCl)cn1
InChIInChI=1S/C6H8ClN3O/c1-10-4-5(3-8-10)9-6(11)2-7/h3-4H,2H2,1H3,(H,9,11)
InChIKeyJKMBFTFWNDHJCA-UHFFFAOYSA-N
XLogP0.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-chloro-N-(1-methylpyrazol-4-yl)acetamide (CID 6485356) is 2-chloro-N-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-chloro-N-(1-methylpyrazol-4-yl)acetamide is Cn1cc(NC(=O)CCl)cn1.
What is the InChIKey of 2-chloro-N-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is JKMBFTFWNDHJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O/c1-10-4-5(3-8-10)9-6(11)2-7/h3-4H,2H2,1H3,(H,9,11).
What are the key properties of 2-chloro-N-(1-methylpyrazol-4-yl)acetamide?
2-chloro-N-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 173.60 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 6485356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).