ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate

C14H22N4O4 — CID 169254020

IUPACethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CN(C(=O)OC(C)(C)C)C2)c1N
InChIInChI=1S/C14H22N4O4/c1-5-21-12(19)10-6-16-18(11(10)15)9-7-17(8-9)13(20)22-14(2,3)4/h6,9H,5,7-8,15H2,1-4H3
InChIKeyDWQMVHGCPZKKFO-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.43
Rot. Bonds3

About ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate (PubChem CID 169254020) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
PubChem CID169254020
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nameethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CN(C(=O)OC(C)(C)C)C2)c1N
InChIInChI=1S/C14H22N4O4/c1-5-21-12(19)10-6-16-18(11(10)15)9-7-17(8-9)13(20)22-14(2,3)4/h6,9H,5,7-8,15H2,1-4H3
InChIKeyDWQMVHGCPZKKFO-UHFFFAOYSA-N
XLogP1.43
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
ethyl 5-amino-1-piperidin-4-ylpyrazole-4-carboxylate;dihydrochloride
CID 54593650
ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate
CID 124742722
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 130300143
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate
CID 138857616
ethyl 1-cyclopropyl-5-methylpyrazole-4-carboxylate
CID 58861331
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171074856
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate (CID 169254020) is ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CN(C(=O)OC(C)(C)C)C2)c1N.
What is the InChIKey of ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate?
The InChIKey is DWQMVHGCPZKKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-5-21-12(19)10-6-16-18(11(10)15)9-7-17(8-9)13(20)22-14(2,3)4/h6,9H,5,7-8,15H2,1-4H3.
What are the key properties of ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 169254020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).