N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide

C11H18BrN3O — CID 80665959

IUPACN-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide
SMILESCCCN(CCBr)C(=O)c1cnn(C)c1C
InChIInChI=1S/C11H18BrN3O/c1-4-6-15(7-5-12)11(16)10-8-13-14(3)9(10)2/h8H,4-7H2,1-3H3
InChIKeyDSUKFODZOQRGLD-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.98
Rot. Bonds5

About N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide

N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide (PubChem CID 80665959) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide
PubChem CID80665959
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC NameN-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide
SMILESCCCN(CCBr)C(=O)c1cnn(C)c1C
InChIInChI=1S/C11H18BrN3O/c1-4-6-15(7-5-12)11(16)10-8-13-14(3)9(10)2/h8H,4-7H2,1-3H3
InChIKeyDSUKFODZOQRGLD-UHFFFAOYSA-N
XLogP1.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide
CID 80658700
N,N-bis(2-hydroxyethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 61234511
1,5-dimethyl-N-(piperidin-4-ylmethyl)-N-propylpyrazole-4-carboxamide
CID 79720334
N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide
CID 107206006
N-(2-bromoethyl)-1-methyl-N-propylpyrazole-4-carboxamide
CID 80661307
N-(2-bromoethyl)-2-methyl-N-propylpyrazole-3-carboxamide
CID 80665546
2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
CID 114375647
N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide
CID 80666480
N-(2-hydroxypropyl)-N,1,5-trimethylpyrazole-4-carboxamide
CID 62333069
2-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)-propylamino]acetic acid
CID 120519607
2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)-propylamino]acetic acid
CID 120519573
N-(5-bromopentyl)-1,5-dimethylpyrazole-4-carboxamide
CID 107322076

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide (CID 80665959) is N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide is CCCN(CCBr)C(=O)c1cnn(C)c1C.
What is the InChIKey of N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide?
The InChIKey is DSUKFODZOQRGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-4-6-15(7-5-12)11(16)10-8-13-14(3)9(10)2/h8H,4-7H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide?
N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide has a molecular weight of 288.19 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide is sourced from PubChem (CID 80665959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).