ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate

C15H23N3O4 — CID 129355159

IUPACethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cnn(C[C@H]2CCCCO2)c1
InChIInChI=1S/C15H23N3O4/c1-2-21-15(20)7-6-14(19)17-12-9-16-18(10-12)11-13-5-3-4-8-22-13/h9-10,13H,2-8,11H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeyFDQUZANUBKLCML-CYBMUJFWSA-N
MW309.37 g/mol
LogP1.73
Rot. Bonds7

About ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate

ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate (PubChem CID 129355159) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate
PubChem CID129355159
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nameethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cnn(C[C@H]2CCCCO2)c1
InChIInChI=1S/C15H23N3O4/c1-2-21-15(20)7-6-14(19)17-12-9-16-18(10-12)11-13-5-3-4-8-22-13/h9-10,13H,2-8,11H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeyFDQUZANUBKLCML-CYBMUJFWSA-N
XLogP1.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate (CID 129355159) is ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cnn(C[C@H]2CCCCO2)c1.
What is the InChIKey of ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate?
The InChIKey is FDQUZANUBKLCML-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-2-21-15(20)7-6-14(19)17-12-9-16-18(10-12)11-13-5-3-4-8-22-13/h9-10,13H,2-8,11H2,1H3,(H,17,19)/t13-/m1/s1.
What are the key properties of ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate?
ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate has a molecular weight of 309.37 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 129355159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).