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

C16H20BrN3O3 — CID 19266143

IUPAC4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nn(C)c(C)c2Br)cc1OC
InChIInChI=1S/C16H20BrN3O3/c1-10-14(17)15(19-20(10)2)16(21)18-8-7-11-5-6-12(22-3)13(9-11)23-4/h5-6,9H,7-8H2,1-4H3,(H,18,21)
InChIKeyOWRIFZPYPRMDDH-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.48
Rot. Bonds6

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

4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 19266143) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID19266143
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nn(C)c(C)c2Br)cc1OC
InChIInChI=1S/C16H20BrN3O3/c1-10-14(17)15(19-20(10)2)16(21)18-8-7-11-5-6-12(22-3)13(9-11)23-4/h5-6,9H,7-8H2,1-4H3,(H,18,21)
InChIKeyOWRIFZPYPRMDDH-UHFFFAOYSA-N
XLogP2.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268180
ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 46082575
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691269
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267592
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51305037
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide
CID 4730559
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 31757976
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 38849947
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78885111
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide (CID 19266143) is 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide is COc1ccc(CCNC(=O)c2nn(C)c(C)c2Br)cc1OC.
What is the InChIKey of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is OWRIFZPYPRMDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-10-14(17)15(19-20(10)2)16(21)18-8-7-11-5-6-12(22-3)13(9-11)23-4/h5-6,9H,7-8H2,1-4H3,(H,18,21).
What are the key properties of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 382.26 g/mol, XLogP of 2.48, 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]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 19266143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).