3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

C20H25N3O5 — CID 125152276

IUPAC3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCCOc1cn(-c2ccccc2)nc1C(=O)N(CCC(=O)O)C[C@H]1CCCO1
InChIInChI=1S/C20H25N3O5/c1-2-27-17-14-23(15-7-4-3-5-8-15)21-19(17)20(26)22(11-10-18(24)25)13-16-9-6-12-28-16/h3-5,7-8,14,16H,2,6,9-13H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyNUCILHUJOIPPEO-MRXNPFEDSA-N
MW387.44 g/mol
LogP2.37
Rot. Bonds9

About 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125152276) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID125152276
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCCOc1cn(-c2ccccc2)nc1C(=O)N(CCC(=O)O)C[C@H]1CCCO1
InChIInChI=1S/C20H25N3O5/c1-2-27-17-14-23(15-7-4-3-5-8-15)21-19(17)20(26)22(11-10-18(24)25)13-16-9-6-12-28-16/h3-5,7-8,14,16H,2,6,9-13H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyNUCILHUJOIPPEO-MRXNPFEDSA-N
XLogP2.37
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697276
3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-[(1-ethylindole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209754
3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153627
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703402
3-[[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154391
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 126783011
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153935

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125152276) is 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is CCOc1cn(-c2ccccc2)nc1C(=O)N(CCC(=O)O)C[C@H]1CCCO1.
What is the InChIKey of 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is NUCILHUJOIPPEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-27-17-14-23(15-7-4-3-5-8-15)21-19(17)20(26)22(11-10-18(24)25)13-16-9-6-12-28-16/h3-5,7-8,14,16H,2,6,9-13H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 387.44 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125152276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).