N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide

C12H18BrN3O — CID 114315903

IUPACN-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC(Br)C2CC2)n(C)n1
InChIInChI=1S/C12H18BrN3O/c1-3-9-6-11(16(2)15-9)12(17)14-7-10(13)8-4-5-8/h6,8,10H,3-5,7H2,1-2H3,(H,14,17)
InChIKeyVCDSZZZEXLCRRZ-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.89
Rot. Bonds5

About N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide

N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 114315903) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID114315903
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC(Br)C2CC2)n(C)n1
InChIInChI=1S/C12H18BrN3O/c1-3-9-6-11(16(2)15-9)12(17)14-7-10(13)8-4-5-8/h6,8,10H,3-5,7H2,1-2H3,(H,14,17)
InChIKeyVCDSZZZEXLCRRZ-UHFFFAOYSA-N
XLogP1.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.89
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

N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114308825
N-(2-chloropropyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114296603
N-(2,2-diethoxyethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 79547185
N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 113275160
N-(2-chlorocyclohexyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114301286
3-ethyl-1-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-5-carboxamide
CID 66122699
N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 106245148
N-(2-aminoethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120701
N-(cyanomethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122287
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
N-(2-aminocyclopropyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120357
N-(2-aminocyclohexyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121735

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide (CID 114315903) is N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NCC(Br)C2CC2)n(C)n1.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is VCDSZZZEXLCRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-9-6-11(16(2)15-9)12(17)14-7-10(13)8-4-5-8/h6,8,10H,3-5,7H2,1-2H3,(H,14,17).
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 114315903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).