N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide

C15H18BrN3O — CID 102811324

IUPACN-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCc1cccc(CBr)c1
InChIInChI=1S/C15H18BrN3O/c1-3-14-13(10-19(2)18-14)15(20)17-9-12-6-4-5-11(7-12)8-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,20)
InChIKeyAUIRHOSLMXFLRK-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.81
Rot. Bonds5

About N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide

N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102811324) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102811324
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCc1cccc(CBr)c1
InChIInChI=1S/C15H18BrN3O/c1-3-14-13(10-19(2)18-14)15(20)17-9-12-6-4-5-11(7-12)8-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,20)
InChIKeyAUIRHOSLMXFLRK-UHFFFAOYSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 107231636
N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 114313153
N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810942
N-[[3-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 114312955
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811310
N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107100164
N-[[3-(bromomethyl)phenyl]methyl]-2-fluoro-4-hydroxybenzamide
CID 107677678
N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
CID 114313059
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(3-hydroxyphenyl)acetamide
CID 115888763
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062
3-ethyl-N-[2-(ethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 102810944

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102811324) is N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)NCc1cccc(CBr)c1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is AUIRHOSLMXFLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-14-13(10-19(2)18-14)15(20)17-9-12-6-4-5-11(7-12)8-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,20).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102811324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).