(4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride

C22H29ClN4O2 — CID 120926907

About (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride

(4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride (PubChem CID 120926907) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride
• PubChem CID: 120926907
• Molecular Formula: C22H29ClN4O2
• Molecular Weight: 416.95 g/mol
• Exact Mass: 416.20
• IUPAC Name: (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride
• SMILES: Cc1ccc(C(=O)C2CCN(C(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CC2)cc1.Cl
• InChI: InChI=1S/C22H28N4O2.ClH/c1-15-3-5-16(6-4-15)21(27)17-7-9-26(10-8-17)22(28)20-13-23-12-19(20)18-11-24-25(2)14-18;/h3-6,11,14,17,19-20,23H,7-10,12-13H2,1-2H3;1H/t19-,20+;/m1./s1
• InChIKey: ZYNUFMXZYRUTPU-FDOHDBATSA-N
• XLogP: 2.57
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.95
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride?

The IUPAC name of (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride (CID 120926907) is (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride.

What is the SMILES notation for (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride?

The canonical SMILES for (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride is Cc1ccc(C(=O)C2CCN(C(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CC2)cc1.Cl.

What is the InChIKey of (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride?

The InChIKey is ZYNUFMXZYRUTPU-FDOHDBATSA-N. The full InChI is InChI=1S/C22H28N4O2.ClH/c1-15-3-5-16(6-4-15)21(27)17-7-9-26(10-8-17)22(28)20-13-23-12-19(20)18-11-24-25(2)14-18;/h3-6,11,14,17,19-20,23H,7-10,12-13H2,1-2H3;1H/t19-,20+;/m1./s1.

What are the key properties of (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride?

(4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120926907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).