2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide

C7H5Cl3N4O — CID 108737045

IUPAC2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
SMILESCn1ncc(C#N)c1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H5Cl3N4O/c1-14-5(4(2-11)3-12-14)13-6(15)7(8,9)10/h3H,1H3,(H,13,15)
InChIKeyRRJACTQDOXBHOX-UHFFFAOYSA-N
MW267.50 g/mol
LogP1.60
Rot. Bonds1

About 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide

2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide (PubChem CID 108737045) has the molecular formula C7H5Cl3N4O and a molecular weight of 267.50 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
PubChem CID108737045
Molecular FormulaC7H5Cl3N4O
Molecular Weight267.50 g/mol
Exact Mass265.95
IUPAC Name2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
SMILESCn1ncc(C#N)c1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H5Cl3N4O/c1-14-5(4(2-11)3-12-14)13-6(15)7(8,9)10/h3H,1H3,(H,13,15)
InChIKeyRRJACTQDOXBHOX-UHFFFAOYSA-N
XLogP1.60
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea
CID 79504321
N-(4-cyano-1-methylpyrazol-5-yl)-2-methoxy-2-methylbutanamide
CID 114105647
4-cyano-N-(4-cyano-1-methylpyrazol-5-yl)benzamide
CID 112723104
N-(4-cyano-1-methylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309878
2-amino-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
CID 110470006
2-chloroethyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate
CID 108737063
N-(4-cyano-1-methylpyrazol-5-yl)-6-methylpyridine-2-carboxamide
CID 110472162
N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide
CID 108737053
N-(4-cyano-1-methylpyrazol-5-yl)-3,4-dimethylbenzamide
CID 112723715
phenyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate
CID 79503955
N-(4-cyano-1-methylpyrazol-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 113220547
2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide
CID 81453960

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide (CID 108737045) is 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide is Cn1ncc(C#N)c1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide?
The InChIKey is RRJACTQDOXBHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3N4O/c1-14-5(4(2-11)3-12-14)13-6(15)7(8,9)10/h3H,1H3,(H,13,15).
What are the key properties of 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide?
2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide has a molecular weight of 267.50 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide is sourced from PubChem (CID 108737045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).