4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C16H17BrF3N3O3 — CID 19268180

IUPAC4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nn(C)c(C(F)(F)F)c2Br)cc1OC
InChIInChI=1S/C16H17BrF3N3O3/c1-23-14(16(18,19)20)12(17)13(22-23)15(24)21-7-6-9-4-5-10(25-2)11(8-9)26-3/h4-5,8H,6-7H2,1-3H3,(H,21,24)
InChIKeyPLIHOTGJFNGPOU-UHFFFAOYSA-N
MW436.23 g/mol
LogP3.19
Rot. Bonds6

About 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268180) has the molecular formula C16H17BrF3N3O3 and a molecular weight of 436.23 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268180
Molecular FormulaC16H17BrF3N3O3
Molecular Weight436.23 g/mol
Exact Mass435.04
IUPAC Name4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nn(C)c(C(F)(F)F)c2Br)cc1OC
InChIInChI=1S/C16H17BrF3N3O3/c1-23-14(16(18,19)20)12(17)13(22-23)15(24)21-7-6-9-4-5-10(25-2)11(8-9)26-3/h4-5,8H,6-7H2,1-3H3,(H,21,24)
InChIKeyPLIHOTGJFNGPOU-UHFFFAOYSA-N
XLogP3.19
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266143
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267592
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide
CID 46435379
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268166
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78885111
ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 46082575
2,2,2-trifluoro-N-[2-(3-methoxy-4-trimethylsilyloxyphenyl)ethyl]acetamide
CID 553439
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806802
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 3070848
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51305037

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268180) is 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is COc1ccc(CCNC(=O)c2nn(C)c(C(F)(F)F)c2Br)cc1OC.
What is the InChIKey of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is PLIHOTGJFNGPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N3O3/c1-23-14(16(18,19)20)12(17)13(22-23)15(24)21-7-6-9-4-5-10(25-2)11(8-9)26-3/h4-5,8H,6-7H2,1-3H3,(H,21,24).
What are the key properties of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 436.23 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).