4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

C19H20FN5O2 — CID 95220798

About 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 95220798) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
• PubChem CID: 95220798
• Molecular Formula: C19H20FN5O2
• Molecular Weight: 369.40 g/mol
• Exact Mass: 369.16
• IUPAC Name: 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
• SMILES: O=C(O)c1[nH]ncc1CN1CCC[C@H](c2[nH]ncc2-c2ccc(F)cc2)C1
• InChI: InChI=1S/C19H20FN5O2/c20-15-5-3-12(4-6-15)16-9-22-23-17(16)13-2-1-7-25(10-13)11-14-8-21-24-18(14)19(26)27/h3-6,8-9,13H,1-2,7,10-11H2,(H,21,24)(H,22,23)(H,26,27)/t13-/m0/s1
• InChIKey: KTACIAJUBYJMMW-ZDUSSCGKSA-N
• XLogP: 3.02
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.40
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (CID 95220798) is 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CN1CCC[C@H](c2[nH]ncc2-c2ccc(F)cc2)C1.

What is the InChIKey of 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?

The InChIKey is KTACIAJUBYJMMW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN5O2/c20-15-5-3-12(4-6-15)16-9-22-23-17(16)13-2-1-7-25(10-13)11-14-8-21-24-18(14)19(26)27/h3-6,8-9,13H,1-2,7,10-11H2,(H,21,24)(H,22,23)(H,26,27)/t13-/m0/s1.

What are the key properties of 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?

4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 369.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 95220798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).