3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

C23H27N5O2 — CID 99741492

About 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 99741492) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
• PubChem CID: 99741492
• Molecular Formula: C23H27N5O2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.22
• IUPAC Name: 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
• SMILES: COc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(N(C)C)c4)C3)n[nH]2)cc1
• InChI: InChI=1S/C23H27N5O2/c1-27(2)19-6-4-5-17(13-19)23(29)24-18-11-12-28(15-18)22-14-21(25-26-22)16-7-9-20(30-3)10-8-16/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,24,29)(H,25,26)/t18-/m0/s1
• InChIKey: JXROQPXFQLYHLN-SFHVURJKSA-N
• XLogP: 3.16
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 99741492) is 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is COc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(N(C)C)c4)C3)n[nH]2)cc1.

What is the InChIKey of 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?

The InChIKey is JXROQPXFQLYHLN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-27(2)19-6-4-5-17(13-19)23(29)24-18-11-12-28(15-18)22-14-21(25-26-22)16-7-9-20(30-3)10-8-16/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,24,29)(H,25,26)/t18-/m0/s1.

What are the key properties of 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?

3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 405.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 99741492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).