tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate

C17H26N4O5 — CID 168882269

IUPACtert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n(C)n1
InChIInChI=1S/C17H26N4O5/c1-6-25-15(23)12-11-13(19(5)18-12)14(22)20-7-9-21(10-8-20)16(24)26-17(2,3)4/h11H,6-10H2,1-5H3
InChIKeyONWMEGJWWOTLPH-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.29
Rot. Bonds3

About tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 168882269) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
PubChem CID168882269
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Nametert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n(C)n1
InChIInChI=1S/C17H26N4O5/c1-6-25-15(23)12-11-13(19(5)18-12)14(22)20-7-9-21(10-8-20)16(24)26-17(2,3)4/h11H,6-10H2,1-5H3
InChIKeyONWMEGJWWOTLPH-UHFFFAOYSA-N
XLogP1.29
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269
tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate
CID 134413991
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 170316332
ethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1,3-thiazole-4-carboxylate
CID 154369201
tert-butyl 4-(4-amino-5-methylpyridine-2-carbonyl)piperazine-1-carboxylate
CID 170992060
tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 86664519
ethyl 4-[1-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 110299419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate (CID 168882269) is tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate is CCOC(=O)c1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n(C)n1.
What is the InChIKey of tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is ONWMEGJWWOTLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-6-25-15(23)12-11-13(19(5)18-12)14(22)20-7-9-21(10-8-20)16(24)26-17(2,3)4/h11H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 168882269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).