4-bromo-N-hexyl-1H-pyrazole-5-carboxamide

C10H16BrN3O — CID 19511210

IUPAC4-bromo-N-hexyl-1H-pyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1[nH]ncc1Br
InChIInChI=1S/C10H16BrN3O/c1-2-3-4-5-6-12-10(15)9-8(11)7-13-14-9/h7H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyQOBHJMRSSCISNH-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.48
Rot. Bonds6

About 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide

4-bromo-N-hexyl-1H-pyrazole-5-carboxamide (PubChem CID 19511210) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-hexyl-1H-pyrazole-5-carboxamide
PubChem CID19511210
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC Name4-bromo-N-hexyl-1H-pyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1[nH]ncc1Br
InChIInChI=1S/C10H16BrN3O/c1-2-3-4-5-6-12-10(15)9-8(11)7-13-14-9/h7H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyQOBHJMRSSCISNH-UHFFFAOYSA-N
XLogP2.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.48
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

N-hexyl-4-nitro-1H-pyrazole-5-carboxamide
CID 2840083
4-[(2,6-dimethoxybenzoyl)amino]-N-pentyl-1H-pyrazole-5-carboxamide
CID 118714297
4-bromo-N-[3-(2-oxo-1-pyridinyl)propyl]-1H-pyrazole-5-carboxamide
CID 56787757
4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
CID 19508407
N-butyl-4-oxo-1H-pyridazine-6-carboxamide
CID 172999728
4-bromo-N-[2-(4-chloropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19283381
4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide
CID 39854761
4-bromo-N-dodecylpyridine-2-carboxamide
CID 132587561
2-N,6-N-didecylpyridine-2,6-dicarboxamide
CID 4564479
4-bromo-N-hexadecylbenzamide
CID 54791037
N-dodecyl-1H-pyrrole-3-carboxamide
CID 175440908
4,5-dibromo-N-decylthiophene-2-carboxamide
CID 80536454

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide (CID 19511210) is 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide is CCCCCCNC(=O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide?
The InChIKey is QOBHJMRSSCISNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-2-3-4-5-6-12-10(15)9-8(11)7-13-14-9/h7H,2-6H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide?
4-bromo-N-hexyl-1H-pyrazole-5-carboxamide has a molecular weight of 274.16 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-hexyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).