2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide

C15H15ClF3N3O2 — CID 54489471

IUPAC2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide
SMILESCCc1cccc(OC(F)(F)F)c1NC(=O)C(Cl)Cn1cccn1
InChIInChI=1S/C15H15ClF3N3O2/c1-2-10-5-3-6-12(24-15(17,18)19)13(10)21-14(23)11(16)9-22-8-4-7-20-22/h3-8,11H,2,9H2,1H3,(H,21,23)
InChIKeyXUSBALBZKNIPGD-UHFFFAOYSA-N
MW361.75 g/mol
LogP3.59
Rot. Bonds6

About 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide

2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide (PubChem CID 54489471) has the molecular formula C15H15ClF3N3O2 and a molecular weight of 361.75 g/mol. Its IUPAC name is 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide.

Molecular Properties

Compound Name2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide
PubChem CID54489471
Molecular FormulaC15H15ClF3N3O2
Molecular Weight361.75 g/mol
Exact Mass361.08
IUPAC Name2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide
SMILESCCc1cccc(OC(F)(F)F)c1NC(=O)C(Cl)Cn1cccn1
InChIInChI=1S/C15H15ClF3N3O2/c1-2-10-5-3-6-12(24-15(17,18)19)13(10)21-14(23)11(16)9-22-8-4-7-20-22/h3-8,11H,2,9H2,1H3,(H,21,23)
InChIKeyXUSBALBZKNIPGD-UHFFFAOYSA-N
XLogP3.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 53.59
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-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 94028861
1-pyrazol-1-yl-3-[2-(trifluoromethoxy)anilino]propan-2-ol
CID 60897534
2-[(2-chloro-6-ethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
CID 170188201
N-(2,6-diethylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 112808737
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
4-(pyrazol-1-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38209826
(2S)-2-methyl-N-[2-(2-propoxyphenyl)ethyl]-3-pyrazol-1-ylpropanamide
CID 164640614
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
N-[2-(2-chlorophenyl)ethyl]-2-methyl-3-pyrazol-1-ylpropanamide
CID 131905264
N-(2-ethylphenyl)-2-[2-(trifluoromethoxy)anilino]acetamide
CID 30644748
2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168841014
N-[3-(pyrazol-1-ylmethyl)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 38944467

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide?
The IUPAC name of 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide (CID 54489471) is 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide.
What is the SMILES notation for 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide?
The canonical SMILES for 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide is CCc1cccc(OC(F)(F)F)c1NC(=O)C(Cl)Cn1cccn1.
What is the InChIKey of 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide?
The InChIKey is XUSBALBZKNIPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O2/c1-2-10-5-3-6-12(24-15(17,18)19)13(10)21-14(23)11(16)9-22-8-4-7-20-22/h3-8,11H,2,9H2,1H3,(H,21,23).
What are the key properties of 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide?
2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide has a molecular weight of 361.75 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-ethyl-6-(trifluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide is sourced from PubChem (CID 54489471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).