1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide

C16H20BrN3O — CID 55771523

IUPAC1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
SMILESCCCCCCNC(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C16H20BrN3O/c1-2-3-4-5-10-18-16(21)13-11-19-20(12-13)15-8-6-14(17)7-9-15/h6-9,11-12H,2-5,10H2,1H3,(H,18,21)
InChIKeyLUZJASHFNPVXIT-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.94
Rot. Bonds7

About 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide

1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide (PubChem CID 55771523) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
PubChem CID55771523
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
SMILESCCCCCCNC(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C16H20BrN3O/c1-2-3-4-5-10-18-16(21)13-11-19-20(12-13)15-8-6-14(17)7-9-15/h6-9,11-12H,2-5,10H2,1H3,(H,18,21)
InChIKeyLUZJASHFNPVXIT-UHFFFAOYSA-N
XLogP3.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
CID 78888800
1-(4-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119508703
1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide
CID 55964472
N-(3-anilinopropyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 56586341
N-(3-aminobutyl)-1-(4-bromophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119498873
4-bromo-N-hexadecylbenzamide
CID 54791037
1-(4-bromophenyl)-N-[3-(cyclopropylmethoxy)propyl]pyrazole-4-carboxamide
CID 55792306
4-bromo-N-pentylbenzamide
CID 4167913
1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide
CID 50772666
1-(4-chlorophenyl)-N-(3-ethoxypropyl)pyrazole-4-carboxamide
CID 50772943
1-(4-bromophenyl)-N-cyclopropylpyrazole-4-carboxamide
CID 47242136
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
CID 106131314

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide (CID 55771523) is 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide is CCCCCCNC(=O)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide?
The InChIKey is LUZJASHFNPVXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-2-3-4-5-10-18-16(21)13-11-19-20(12-13)15-8-6-14(17)7-9-15/h6-9,11-12H,2-5,10H2,1H3,(H,18,21).
What are the key properties of 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide?
1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide has a molecular weight of 350.26 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide is sourced from PubChem (CID 55771523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).