4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide

C10H15Br2N3O — CID 19508407

IUPAC4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1n[nH]c(Br)c1Br
InChIInChI=1S/C10H15Br2N3O/c1-2-3-4-5-6-13-10(16)8-7(11)9(12)15-14-8/h2-6H2,1H3,(H,13,16)(H,14,15)
InChIKeyNWYGRBLRDUBYAM-UHFFFAOYSA-N
MW353.06 g/mol
LogP3.24
Rot. Bonds6

About 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide

4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide (PubChem CID 19508407) has the molecular formula C10H15Br2N3O and a molecular weight of 353.06 g/mol. Its IUPAC name is 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
PubChem CID19508407
Molecular FormulaC10H15Br2N3O
Molecular Weight353.06 g/mol
Exact Mass350.96
IUPAC Name4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1n[nH]c(Br)c1Br
InChIInChI=1S/C10H15Br2N3O/c1-2-3-4-5-6-13-10(16)8-7(11)9(12)15-14-8/h2-6H2,1H3,(H,13,16)(H,14,15)
InChIKeyNWYGRBLRDUBYAM-UHFFFAOYSA-N
XLogP3.24
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.06
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide
CID 19508610
4,5-dibromo-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 19508462
4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
CID 14294049
methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate
CID 47061209
4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide
CID 19266131
4-bromo-N-hexyl-1H-pyrazole-5-carboxamide
CID 19511210
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268166
3-amino-N-pentyl-1H-pyrazole-5-carboxamide
CID 64525391
3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65369045
4-bromo-N-hexadecylbenzamide
CID 54791037
3-bromo-N-pentylpyridine-2-carboxamide
CID 107517688

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide (CID 19508407) is 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide is CCCCCCNC(=O)c1n[nH]c(Br)c1Br.
What is the InChIKey of 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide?
The InChIKey is NWYGRBLRDUBYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Br2N3O/c1-2-3-4-5-6-13-10(16)8-7(11)9(12)15-14-8/h2-6H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide?
4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide has a molecular weight of 353.06 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19508407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).