tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate

C19H32N4O3 — CID 95752583

IUPACtert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate
SMILESCCn1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c(C)n1
InChIInChI=1S/C19H32N4O3/c1-6-23-14-16(15(2)20-23)8-9-17(24)21-10-7-11-22(13-12-21)18(25)26-19(3,4)5/h14H,6-13H2,1-5H3
InChIKeyYLNKLHDOYZZETB-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 95752583) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID95752583
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nametert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate
SMILESCCn1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c(C)n1
InChIInChI=1S/C19H32N4O3/c1-6-23-14-16(15(2)20-23)8-9-17(24)21-10-7-11-22(13-12-21)18(25)26-19(3,4)5/h14H,6-13H2,1-5H3
InChIKeyYLNKLHDOYZZETB-UHFFFAOYSA-N
XLogP2.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethyl-3-methylpyrazol-4-yl)-1-morpholin-4-ylpropan-1-one
CID 35762496
3-(1-ethyl-3-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 91956640
tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate
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tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 119050189
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
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tert-butyl azetidine-1-carboxylate iodide
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tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
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tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
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CID 21224793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate (CID 95752583) is tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate is CCn1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c(C)n1.
What is the InChIKey of tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is YLNKLHDOYZZETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-6-23-14-16(15(2)20-23)8-9-17(24)21-10-7-11-22(13-12-21)18(25)26-19(3,4)5/h14H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).