2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide

C14H12Cl2F3N3O — CID 1113743

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H12Cl2F3N3O/c1-8-12(16)13(14(17,18)19)21-22(8)7-11(23)20-6-9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,20,23)
InChIKeyKSFSXHZWJYIBCE-UHFFFAOYSA-N
MW366.17 g/mol
LogP3.83
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 1113743) has the molecular formula C14H12Cl2F3N3O and a molecular weight of 366.17 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID1113743
Molecular FormulaC14H12Cl2F3N3O
Molecular Weight366.17 g/mol
Exact Mass365.03
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H12Cl2F3N3O/c1-8-12(16)13(14(17,18)19)21-22(8)7-11(23)20-6-9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,20,23)
InChIKeyKSFSXHZWJYIBCE-UHFFFAOYSA-N
XLogP3.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(4-chlorobenzyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1231799
2-(3,5-dimethylpyrazolyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 856236
N-benzyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 653962
2-chloro-N-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetamide
CID 844575
N-(1-phenylethyl)-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide
CID 3136370
1-[4-(4-Chloro-3-methyl-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070993
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106658
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 25106660
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
CID 25106741
(3-chloro-2-methylphenyl)[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]amine
CID 703700
4,5-dichloro-1-ethyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 1047269
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129678

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 1113743) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is KSFSXHZWJYIBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N3O/c1-8-12(16)13(14(17,18)19)21-22(8)7-11(23)20-6-9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,20,23).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 366.17 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 1113743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).