methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate

C13H20BrN3O3 — CID 47061209

IUPACmethyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1n[nH]c(C)c1Br
InChIInChI=1S/C13H20BrN3O3/c1-9-11(14)12(17-16-9)13(19)15-8-6-4-3-5-7-10(18)20-2/h3-8H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyVSTIJXJMTHNECP-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.33
Rot. Bonds8

About methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate

methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate (PubChem CID 47061209) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate
PubChem CID47061209
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Namemethyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1n[nH]c(C)c1Br
InChIInChI=1S/C13H20BrN3O3/c1-9-11(14)12(17-16-9)13(19)15-8-6-4-3-5-7-10(18)20-2/h3-8H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyVSTIJXJMTHNECP-UHFFFAOYSA-N
XLogP2.33
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate
CID 43623233
methyl 5-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoate
CID 86848865
3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 167891528
4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
CID 19508407
methyl 6-(2H-triazole-4-carbonylamino)hexanoate
CID 47336093
methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate
CID 60591032
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
methyl 6-[(2,6-dichloropyridine-4-carbonyl)amino]hexanoate
CID 103605118
4,5-dibromo-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide
CID 19508610
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate
CID 113255495
methyl 6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]hexanoate
CID 43406076

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate?
The IUPAC name of methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate (CID 47061209) is methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate.
What is the SMILES notation for methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate?
The canonical SMILES for methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate is COC(=O)CCCCCCNC(=O)c1n[nH]c(C)c1Br.
What is the InChIKey of methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate?
The InChIKey is VSTIJXJMTHNECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-9-11(14)12(17-16-9)13(19)15-8-6-4-3-5-7-10(18)20-2/h3-8H2,1-2H3,(H,15,19)(H,16,17).
What are the key properties of methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate?
methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate has a molecular weight of 346.23 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate is sourced from PubChem (CID 47061209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).