4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid

C21H21N3O5 — CID 119251441

IUPAC4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(O)(C(=O)O)CC2)o1
InChIInChI=1S/C21H21N3O5/c1-14-7-8-17(29-14)18-16(13-24(22-18)15-5-3-2-4-6-15)19(25)23-11-9-21(28,10-12-23)20(26)27/h2-8,13,28H,9-12H2,1H3,(H,26,27)
InChIKeyVXKCFTSIQQDQKM-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.49
Rot. Bonds4

About 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid

4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid (PubChem CID 119251441) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid
PubChem CID119251441
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(O)(C(=O)O)CC2)o1
InChIInChI=1S/C21H21N3O5/c1-14-7-8-17(29-14)18-16(13-24(22-18)15-5-3-2-4-6-15)19(25)23-11-9-21(28,10-12-23)20(26)27/h2-8,13,28H,9-12H2,1H3,(H,26,27)
InChIKeyVXKCFTSIQQDQKM-UHFFFAOYSA-N
XLogP2.49
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid (CID 119251441) is 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(O)(C(=O)O)CC2)o1.
What is the InChIKey of 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is VXKCFTSIQQDQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14-7-8-17(29-14)18-16(13-24(22-18)15-5-3-2-4-6-15)19(25)23-11-9-21(28,10-12-23)20(26)27/h2-8,13,28H,9-12H2,1H3,(H,26,27).
What are the key properties of 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid?
4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119251441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).