5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid

C26H28N4O4 — CID 129024717

IUPAC5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCC(=O)N1CCC(c2c(C(=O)O)cnn2-c2cccc(-c3cccc(C(=O)N(C)C)c3)c2)CC1
InChIInChI=1S/C26H28N4O4/c1-17(31)29-12-10-18(11-13-29)24-23(26(33)34)16-27-30(24)22-9-5-7-20(15-22)19-6-4-8-21(14-19)25(32)28(2)3/h4-9,14-16,18H,10-13H2,1-3H3,(H,33,34)
InChIKeyVILIHWGNPAIVGC-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.67
Rot. Bonds5

About 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid

5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 129024717) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID129024717
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCC(=O)N1CCC(c2c(C(=O)O)cnn2-c2cccc(-c3cccc(C(=O)N(C)C)c3)c2)CC1
InChIInChI=1S/C26H28N4O4/c1-17(31)29-12-10-18(11-13-29)24-23(26(33)34)16-27-30(24)22-9-5-7-20(15-22)19-6-4-8-21(14-19)25(32)28(2)3/h4-9,14-16,18H,10-13H2,1-3H3,(H,33,34)
InChIKeyVILIHWGNPAIVGC-UHFFFAOYSA-N
XLogP3.67
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid (CID 129024717) is 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid is CC(=O)N1CCC(c2c(C(=O)O)cnn2-c2cccc(-c3cccc(C(=O)N(C)C)c3)c2)CC1.
What is the InChIKey of 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is VILIHWGNPAIVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-17(31)29-12-10-18(11-13-29)24-23(26(33)34)16-27-30(24)22-9-5-7-20(15-22)19-6-4-8-21(14-19)25(32)28(2)3/h4-9,14-16,18H,10-13H2,1-3H3,(H,33,34).
What are the key properties of 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid?
5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129024717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).