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

C16H17ClF3N3O4 — CID 1038213

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C16H17ClF3N3O4/c1-8-13(17)15(16(18,19)20)22-23(8)7-12(24)21-9-5-10(25-2)14(27-4)11(6-9)26-3/h5-6H,7H2,1-4H3,(H,21,24)
InChIKeyXAFCDPLDDQDSCU-UHFFFAOYSA-N
MW407.78 g/mol
LogP3.53
Rot. Bonds6

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 1038213) has the molecular formula C16H17ClF3N3O4 and a molecular weight of 407.78 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID1038213
Molecular FormulaC16H17ClF3N3O4
Molecular Weight407.78 g/mol
Exact Mass407.09
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C16H17ClF3N3O4/c1-8-13(17)15(16(18,19)20)22-23(8)7-12(24)21-9-5-10(25-2)14(27-4)11(6-9)26-3/h5-6H,7H2,1-4H3,(H,21,24)
InChIKeyXAFCDPLDDQDSCU-UHFFFAOYSA-N
XLogP3.53
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 1038213) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc(OC)c1OC.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is XAFCDPLDDQDSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O4/c1-8-13(17)15(16(18,19)20)22-23(8)7-12(24)21-9-5-10(25-2)14(27-4)11(6-9)26-3/h5-6H,7H2,1-4H3,(H,21,24).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 407.78 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 1038213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).