tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate

C16H26N4O4 — CID 134413991

IUPACtert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)[nH]n1
InChIInChI=1S/C16H26N4O4/c1-5-23-14(21)13-10-12(17-18-13)11-19-6-8-20(9-7-19)15(22)24-16(2,3)4/h10H,5-9,11H2,1-4H3,(H,17,18)
InChIKeyXRTLGEFLQYOEQW-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.64
Rot. Bonds4

About tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 134413991) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate
PubChem CID134413991
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)[nH]n1
InChIInChI=1S/C16H26N4O4/c1-5-23-14(21)13-10-12(17-18-13)11-19-6-8-20(9-7-19)15(22)24-16(2,3)4/h10H,5-9,11H2,1-4H3,(H,17,18)
InChIKeyXRTLGEFLQYOEQW-UHFFFAOYSA-N
XLogP1.64
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118043082
ethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1,3-thiazole-4-carboxylate
CID 154369201
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
diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate
CID 159378114
tert-butyl 4-[2-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 55991925
tert-butyl 4-(2H-tetrazol-5-ylmethyl)piperazine-1-carboxylate
CID 67972343
ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
CID 54326047
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate (CID 134413991) is tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate is CCOC(=O)c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)[nH]n1.
What is the InChIKey of tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is XRTLGEFLQYOEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-5-23-14(21)13-10-12(17-18-13)11-19-6-8-20(9-7-19)15(22)24-16(2,3)4/h10H,5-9,11H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134413991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).