4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide

C16H18BrN3O — CID 35529506

IUPAC4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C16H18BrN3O/c1-4-9-18-16(21)14-7-5-13(6-8-14)10-20-12(3)15(17)11(2)19-20/h4-8H,1,9-10H2,2-3H3,(H,18,21)
InChIKeyDWXCCQATONFTHW-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.23
Rot. Bonds5

About 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide (PubChem CID 35529506) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide
PubChem CID35529506
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C16H18BrN3O/c1-4-9-18-16(21)14-7-5-13(6-8-14)10-20-12(3)15(17)11(2)19-20/h4-8H,1,9-10H2,2-3H3,(H,18,21)
InChIKeyDWXCCQATONFTHW-UHFFFAOYSA-N
XLogP3.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide
CID 95753534
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327860
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293753
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 19346186
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 35323608
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284667
1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 4865388
4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396346
methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341620
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085079
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35323592
4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzohydrazide
CID 55214651

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide (CID 35529506) is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide?
The InChIKey is DWXCCQATONFTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-4-9-18-16(21)14-7-5-13(6-8-14)10-20-12(3)15(17)11(2)19-20/h4-8H,1,9-10H2,2-3H3,(H,18,21).
What are the key properties of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide?
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide has a molecular weight of 348.24 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 35529506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).