1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid

C14H23N3O3 — CID 135371714

IUPAC1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)cc1C(=O)O
InChIInChI=1S/C14H23N3O3/c1-4-13-12(14(18)19)9-17(15-13)6-5-16-7-10(2)20-11(3)8-16/h9-11H,4-8H2,1-3H3,(H,18,19)/t10-,11+
InChIKeyPCPOSAHGCQFSAR-PHIMTYICSA-N
MW281.36 g/mol
LogP1.25
Rot. Bonds5

About 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid

1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid (PubChem CID 135371714) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid
PubChem CID135371714
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)cc1C(=O)O
InChIInChI=1S/C14H23N3O3/c1-4-13-12(14(18)19)9-17(15-13)6-5-16-7-10(2)20-11(3)8-16/h9-11H,4-8H2,1-3H3,(H,18,19)/t10-,11+
InChIKeyPCPOSAHGCQFSAR-PHIMTYICSA-N
XLogP1.25
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid (CID 135371714) is 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid is CCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)cc1C(=O)O.
What is the InChIKey of 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid?
The InChIKey is PCPOSAHGCQFSAR-PHIMTYICSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-13-12(14(18)19)9-17(15-13)6-5-16-7-10(2)20-11(3)8-16/h9-11H,4-8H2,1-3H3,(H,18,19)/t10-,11+.
What are the key properties of 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid?
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 135371714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).