2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide

C16H19ClFN3O — CID 154874634

IUPAC2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1cc(CN(Cc2ccc(F)cc2)C(=O)CCl)c(C)n1
InChIInChI=1S/C16H19ClFN3O/c1-3-21-11-14(12(2)19-21)10-20(16(22)8-17)9-13-4-6-15(18)7-5-13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyJUOYJYCAXPDXNN-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.12
Rot. Bonds6

About 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide

2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 154874634) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID154874634
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1cc(CN(Cc2ccc(F)cc2)C(=O)CCl)c(C)n1
InChIInChI=1S/C16H19ClFN3O/c1-3-21-11-14(12(2)19-21)10-20(16(22)8-17)9-13-4-6-15(18)7-5-13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyJUOYJYCAXPDXNN-UHFFFAOYSA-N
XLogP3.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-ethyl-N-[(4-fluorophenyl)methyl]acetamide
CID 66567846
4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 29095288
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962826
1-ethyl-N-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 4157405
(1-ethyl-3-methylpyrazol-4-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478100
2-chloro-N-(2-fluoroethyl)-N-[(4-methylphenyl)methyl]acetamide
CID 166429853
N-ethyl-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 91015016
1-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 74234497
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
1-[1-[ethyl-[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19624363
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474417
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3-difluoro-6-methoxy-N-methylbenzamide
CID 135117219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 154874634) is 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide is CCn1cc(CN(Cc2ccc(F)cc2)C(=O)CCl)c(C)n1.
What is the InChIKey of 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JUOYJYCAXPDXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-3-21-11-14(12(2)19-21)10-20(16(22)8-17)9-13-4-6-15(18)7-5-13/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 323.80 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 154874634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).