N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide

C15H18BrN3O — CID 106131314

IUPACN-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
SMILESCC(Br)CCCNC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18BrN3O/c1-12(16)6-5-9-17-15(20)13-10-18-19(11-13)14-7-3-2-4-8-14/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,17,20)
InChIKeyXDNAUDCJQPKRIX-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.17
Rot. Bonds6

About N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide

N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 106131314) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
PubChem CID106131314
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
SMILESCC(Br)CCCNC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18BrN3O/c1-12(16)6-5-9-17-15(20)13-10-18-19(11-13)14-7-3-2-4-8-14/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,17,20)
InChIKeyXDNAUDCJQPKRIX-UHFFFAOYSA-N
XLogP3.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.17
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'}

Analyze N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid
CID 65219117
N-(2-amino-3-hydroxybutyl)-1-phenylpyrazole-4-carboxamide
CID 64541460
N-(3-aminobutyl)-1-(4-bromophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119498873
N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide
CID 55101990
N-(2-aminopentyl)-1-phenylpyrazole-4-carboxamide
CID 115737771
N-(3-anilinopropyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 56586341
N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 80664984
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
N-[3-(cyclopropylmethoxy)propyl]-1-phenylpyrazole-4-carboxamide
CID 18120950
1-(4-chlorophenyl)-N-(3-hydroxy-4-methylpentyl)pyrazole-4-carboxamide
CID 111461412
N-[2-(2-hydroxyethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 111662226

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide (CID 106131314) is N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide is CC(Br)CCCNC(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is XDNAUDCJQPKRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-12(16)6-5-9-17-15(20)13-10-18-19(11-13)14-7-3-2-4-8-14/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,17,20).
What are the key properties of N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide?
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 106131314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).