2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid

C21H21N3O5 — CID 124696748

IUPAC2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCO[C@@H](CC(=O)O)C2)o1
InChIInChI=1S/C21H21N3O5/c1-14-7-8-18(29-14)20-17(13-24(22-20)15-5-3-2-4-6-15)21(27)23-9-10-28-16(12-23)11-19(25)26/h2-8,13,16H,9-12H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyJYKYNWJLBKKHHO-INIZCTEOSA-N
MW395.42 g/mol
LogP2.76
Rot. Bonds5

About 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid

2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid (PubChem CID 124696748) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid
PubChem CID124696748
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCO[C@@H](CC(=O)O)C2)o1
InChIInChI=1S/C21H21N3O5/c1-14-7-8-18(29-14)20-17(13-24(22-20)15-5-3-2-4-6-15)21(27)23-9-10-28-16(12-23)11-19(25)26/h2-8,13,16H,9-12H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyJYKYNWJLBKKHHO-INIZCTEOSA-N
XLogP2.76
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid (CID 124696748) is 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCO[C@@H](CC(=O)O)C2)o1.
What is the InChIKey of 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid?
The InChIKey is JYKYNWJLBKKHHO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14-7-8-18(29-14)20-17(13-24(22-20)15-5-3-2-4-6-15)21(27)23-9-10-28-16(12-23)11-19(25)26/h2-8,13,16H,9-12H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid?
2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid has a molecular weight of 395.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 124696748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).