tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate

C19H31BrN4O3 — CID 110281035

IUPACtert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate
SMILESCc1nn(CC(C)C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c(C)c1Br
InChIInChI=1S/C19H31BrN4O3/c1-13(12-24-15(3)16(20)14(2)21-24)17(25)22-8-7-9-23(11-10-22)18(26)27-19(4,5)6/h13H,7-12H2,1-6H3
InChIKeyNPJWMPOMHSWVIM-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 110281035) has the molecular formula C19H31BrN4O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate
PubChem CID110281035
Molecular FormulaC19H31BrN4O3
Molecular Weight443.39 g/mol
Exact Mass442.16
IUPAC Nametert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate
SMILESCc1nn(CC(C)C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c(C)c1Br
InChIInChI=1S/C19H31BrN4O3/c1-13(12-24-15(3)16(20)14(2)21-24)17(25)22-8-7-9-23(11-10-22)18(26)27-19(4,5)6/h13H,7-12H2,1-6H3
InChIKeyNPJWMPOMHSWVIM-UHFFFAOYSA-N
XLogP3.37
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 4773851
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495511
tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate
CID 110281032
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 104933588
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 62128596
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 64581304
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155376176
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate (CID 110281035) is tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate is Cc1nn(CC(C)C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c(C)c1Br.
What is the InChIKey of tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is NPJWMPOMHSWVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O3/c1-13(12-24-15(3)16(20)14(2)21-24)17(25)22-8-7-9-23(11-10-22)18(26)27-19(4,5)6/h13H,7-12H2,1-6H3.
What are the key properties of tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 443.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110281035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).