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1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid

C21H21N3O3S — CID 120512861

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCn1cc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(-c2cccs2)n1
InChIInChI=1S/C21H21N3O3S/c1-23-14-16(18(22-23)17-8-5-13-28-17)19(25)24-11-9-21(10-12-24,20(26)27)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3,(H,26,27)
InChIKeyBZDZLWZBNGAFSM-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.41
Rot. Bonds4

About 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid

1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 120512861) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID120512861
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCn1cc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(-c2cccs2)n1
InChIInChI=1S/C21H21N3O3S/c1-23-14-16(18(22-23)17-8-5-13-28-17)19(25)24-11-9-21(10-12-24,20(26)27)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3,(H,26,27)
InChIKeyBZDZLWZBNGAFSM-UHFFFAOYSA-N
XLogP3.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid (CID 120512861) is 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid is Cn1cc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(-c2cccs2)n1.
What is the InChIKey of 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is BZDZLWZBNGAFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-23-14-16(18(22-23)17-8-5-13-28-17)19(25)24-11-9-21(10-12-24,20(26)27)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3,(H,26,27).
What are the key properties of 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 120512861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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