3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

C19H23N3O4 — CID 124697276

IUPAC3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCc1ccccc1-n1cc(C(=O)N(CCC(=O)O)C[C@@H]2CCCO2)cn1
InChIInChI=1S/C19H23N3O4/c1-14-5-2-3-7-17(14)22-12-15(11-20-22)19(25)21(9-8-18(23)24)13-16-6-4-10-26-16/h2-3,5,7,11-12,16H,4,6,8-10,13H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyYSRNZURVVBIFTR-INIZCTEOSA-N
MW357.41 g/mol
LogP2.28
Rot. Bonds7

About 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 124697276) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID124697276
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCc1ccccc1-n1cc(C(=O)N(CCC(=O)O)C[C@@H]2CCCO2)cn1
InChIInChI=1S/C19H23N3O4/c1-14-5-2-3-7-17(14)22-12-15(11-20-22)19(25)21(9-8-18(23)24)13-16-6-4-10-26-16/h2-3,5,7,11-12,16H,4,6,8-10,13H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyYSRNZURVVBIFTR-INIZCTEOSA-N
XLogP2.28
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153627
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 55763179
1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide
CID 146087948
3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125152276
3-[[2-(1-methylindol-3-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697832
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209719
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125150579
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (CID 124697276) is 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is Cc1ccccc1-n1cc(C(=O)N(CCC(=O)O)C[C@@H]2CCCO2)cn1.
What is the InChIKey of 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is YSRNZURVVBIFTR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-14-5-2-3-7-17(14)22-12-15(11-20-22)19(25)21(9-8-18(23)24)13-16-6-4-10-26-16/h2-3,5,7,11-12,16H,4,6,8-10,13H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 124697276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).