N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide

C11H18BrN3O — CID 106157531

IUPACN-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide
SMILESCC(CBr)CCCNC(=O)c1cnn(C)c1
InChIInChI=1S/C11H18BrN3O/c1-9(6-12)4-3-5-13-11(16)10-7-14-15(2)8-10/h7-9H,3-6H2,1-2H3,(H,13,16)
InChIKeyQAEVSFBBFTZHGN-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.96
Rot. Bonds6

About N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide

N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide (PubChem CID 106157531) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide
PubChem CID106157531
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC NameN-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide
SMILESCC(CBr)CCCNC(=O)c1cnn(C)c1
InChIInChI=1S/C11H18BrN3O/c1-9(6-12)4-3-5-13-11(16)10-7-14-15(2)8-10/h7-9H,3-6H2,1-2H3,(H,13,16)
InChIKeyQAEVSFBBFTZHGN-UHFFFAOYSA-N
XLogP1.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentyl)-1-methylpyrazole-4-carboxamide
CID 107321851
N-(2-methoxyethyl)-1-methylpyrazole-4-carboxamide
CID 19474676
N-[2-(cyclopropanecarbonylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 31364847
N-(5-bromo-4-methylpentyl)-4-chlorobenzamide
CID 106157415
1-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]pyrazole-4-carboxamide
CID 115700182
1-methyl-N-[2-(methylamino)propyl]pyrazole-4-carboxamide
CID 103512630
1-methyl-N-[(E)-pent-3-enyl]pyrazole-4-carboxamide
CID 115628402
1-methyl-N-(6-methylheptan-2-yl)pyrazole-4-carboxamide
CID 86915318
1-methyl-N-[3-(3-methylpyrazol-1-yl)propyl]pyrazole-4-carboxamide
CID 19323686
N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 114299684
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
CID 115364123

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide (CID 106157531) is N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide is CC(CBr)CCCNC(=O)c1cnn(C)c1.
What is the InChIKey of N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is QAEVSFBBFTZHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-9(6-12)4-3-5-13-11(16)10-7-14-15(2)8-10/h7-9H,3-6H2,1-2H3,(H,13,16).
What are the key properties of N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide?
N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 288.19 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methylpentyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 106157531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).