N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide

C24H28N4O2 — CID 99741436

About N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide

N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide (PubChem CID 99741436) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide
• PubChem CID: 99741436
• Molecular Formula: C24H28N4O2
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.22
• IUPAC Name: N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide
• SMILES: COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cc(C)cc(C)c4)C3)n[nH]2)cc1
• InChI: InChI=1S/C24H28N4O2/c1-16-11-17(2)13-19(12-16)24(29)25-20-5-4-10-28(15-20)23-14-22(26-27-23)18-6-8-21(30-3)9-7-18/h6-9,11-14,20H,4-5,10,15H2,1-3H3,(H,25,29)(H,26,27)/t20-/m0/s1
• InChIKey: TVZBKXAYUODGNX-FQEVSTJZSA-N
• XLogP: 4.10
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide?

The IUPAC name of N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide (CID 99741436) is N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide.

What is the SMILES notation for N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide?

The canonical SMILES for N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide is COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cc(C)cc(C)c4)C3)n[nH]2)cc1.

What is the InChIKey of N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide?

The InChIKey is TVZBKXAYUODGNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16-11-17(2)13-19(12-16)24(29)25-20-5-4-10-28(15-20)23-14-22(26-27-23)18-6-8-21(30-3)9-7-18/h6-9,11-14,20H,4-5,10,15H2,1-3H3,(H,25,29)(H,26,27)/t20-/m0/s1.

What are the key properties of N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide?

N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide has a molecular weight of 404.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 99741436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).