4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide

C12H20BrN3O — CID 19266121

IUPAC4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C12H20BrN3O/c1-4-5-6-7-8-14-12(17)11-10(13)9(2)16(3)15-11/h4-8H2,1-3H3,(H,14,17)
InChIKeyIFNSRRLDMKSBFX-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.80
Rot. Bonds6

About 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide

4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 19266121) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide
PubChem CID19266121
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C12H20BrN3O/c1-4-5-6-7-8-14-12(17)11-10(13)9(2)16(3)15-11/h4-8H2,1-3H3,(H,14,17)
InChIKeyIFNSRRLDMKSBFX-UHFFFAOYSA-N
XLogP2.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.80
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

4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-5-carboxamide
CID 750357
4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 843437
4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-3-carboxamide
CID 661401
4-chloro-N-cyclopentyl-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 832003
WO2021250648, Example 11
CID 162396380
WO2021250648, Example 72
CID 162396437
N-Isobutyl-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 19279617
4-chloro-1,5-dimethyl-N-[2-(propanoylamino)ethyl]pyrazole-3-carboxamide
CID 44823734
4-Bromo-1,3-dimethyl-N~5~-(1-methyl-2-morpholinoethyl)-1H-pyrazole-5-carboxamide
CID 4770997
(4-bromo-1-ethylpyrazol-5-yl)-N-cyclohexylcarboxamide
CID 892385
5-(1,5-Dimethylpyrazole-3-carbonyl)-1,5-diazacycloundecan-2-one
CID 110201393
3-bromo-N-(2-sulfanylethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxamide
CID 177679900

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide (CID 19266121) is 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide is CCCCCCNC(=O)c1nn(C)c(C)c1Br.
What is the InChIKey of 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is IFNSRRLDMKSBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-5-6-7-8-14-12(17)11-10(13)9(2)16(3)15-11/h4-8H2,1-3H3,(H,14,17).
What are the key properties of 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 19266121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).