3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

C18H20ClN3O4 — CID 124703427

IUPAC3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)c1cc(-c2ccccc2Cl)n[nH]1
InChIInChI=1S/C18H20ClN3O4/c19-14-6-2-1-5-13(14)15-10-16(21-20-15)18(25)22(8-7-17(23)24)11-12-4-3-9-26-12/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,20,21)(H,23,24)/t12-/m0/s1
InChIKeyKHASCCADGYAPJG-LBPRGKRZSA-N
MW377.83 g/mol
LogP2.83
Rot. Bonds7

About 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 124703427) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID124703427
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)c1cc(-c2ccccc2Cl)n[nH]1
InChIInChI=1S/C18H20ClN3O4/c19-14-6-2-1-5-13(14)15-10-16(21-20-15)18(25)22(8-7-17(23)24)11-12-4-3-9-26-12/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,20,21)(H,23,24)/t12-/m0/s1
InChIKeyKHASCCADGYAPJG-LBPRGKRZSA-N
XLogP2.83
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153627
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154391
3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697276
5-(2-chlorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93143401
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125150579
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209719
N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 50985207
3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703166
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (CID 124703427) is 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is O=C(O)CCN(C[C@@H]1CCCO1)C(=O)c1cc(-c2ccccc2Cl)n[nH]1.
What is the InChIKey of 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is KHASCCADGYAPJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c19-14-6-2-1-5-13(14)15-10-16(21-20-15)18(25)22(8-7-17(23)24)11-12-4-3-9-26-12/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,20,21)(H,23,24)/t12-/m0/s1.
What are the key properties of 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 377.83 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 124703427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).