ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate

C17H30N4O3 — CID 135371071

IUPACethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nn(CCCN2C[C@@H](C)O[C@@H](C)C2)c1N
InChIInChI=1S/C17H30N4O3/c1-5-14-15(17(22)23-6-2)16(18)21(19-14)9-7-8-20-10-12(3)24-13(4)11-20/h12-13H,5-11,18H2,1-4H3/t12-,13+
InChIKeyCAANDRCGRCYCMQ-BETUJISGSA-N
MW338.45 g/mol
LogP1.70
Rot. Bonds7

About ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate

ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate (PubChem CID 135371071) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate
PubChem CID135371071
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nameethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nn(CCCN2C[C@@H](C)O[C@@H](C)C2)c1N
InChIInChI=1S/C17H30N4O3/c1-5-14-15(17(22)23-6-2)16(18)21(19-14)9-7-8-20-10-12(3)24-13(4)11-20/h12-13H,5-11,18H2,1-4H3/t12-,13+
InChIKeyCAANDRCGRCYCMQ-BETUJISGSA-N
XLogP1.70
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate (CID 135371071) is ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate is CCOC(=O)c1c(CC)nn(CCCN2C[C@@H](C)O[C@@H](C)C2)c1N.
What is the InChIKey of ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate?
The InChIKey is CAANDRCGRCYCMQ-BETUJISGSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-5-14-15(17(22)23-6-2)16(18)21(19-14)9-7-8-20-10-12(3)24-13(4)11-20/h12-13H,5-11,18H2,1-4H3/t12-,13+.
What are the key properties of ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate?
ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 135371071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).