5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane

C32H39N5O3 — CID 145289826

About 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane

5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane (PubChem CID 145289826) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane.

Molecular Properties

• Compound Name: 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane
• PubChem CID: 145289826
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane
• SMILES: CC(Cc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C(=O)N3CCCCC3)c2)c1)c1cnn(C)c1.CCC
• InChI: InChI=1S/C29H31N5O3.C3H8/c1-20(24-17-30-32(2)19-24)14-27-26(29(36)37)18-31-34(27)25-11-7-9-22(16-25)21-8-6-10-23(15-21)28(35)33-12-4-3-5-13-33;1-3-2/h6-11,15-20H,3-5,12-14H2,1-2H3,(H,36,37);3H2,1-2H3
• InChIKey: JUKQANOSEMAKNA-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane?

The IUPAC name of 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane (CID 145289826) is 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane.

What is the SMILES notation for 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane?

The canonical SMILES for 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane is CC(Cc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C(=O)N3CCCCC3)c2)c1)c1cnn(C)c1.CCC.

What is the InChIKey of 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane?

The InChIKey is JUKQANOSEMAKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.C3H8/c1-20(24-17-30-32(2)19-24)14-27-26(29(36)37)18-31-34(27)25-11-7-9-22(16-25)21-8-6-10-23(15-21)28(35)33-12-4-3-5-13-33;1-3-2/h6-11,15-20H,3-5,12-14H2,1-2H3,(H,36,37);3H2,1-2H3.

What are the key properties of 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane?

5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane has a molecular weight of 541.70 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-methylpyrazol-4-yl)propyl]-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid;propane is sourced from PubChem (CID 145289826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).