3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C18H28ClN5O3 — CID 72860858

About 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72860858) has the molecular formula C18H28ClN5O3 and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• PubChem CID: 72860858
• Molecular Formula: C18H28ClN5O3
• Molecular Weight: 397.91 g/mol
• Exact Mass: 397.19
• IUPAC Name: 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• SMILES: CN1CCN([C@H]2CCN(C(=O)c3nn(C)cc3Cl)C[C@H]2CCC(=O)O)CC1
• InChI: InChI=1S/C18H28ClN5O3/c1-21-7-9-23(10-8-21)15-5-6-24(11-13(15)3-4-16(25)26)18(27)17-14(19)12-22(2)20-17/h12-13,15H,3-11H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
• InChIKey: MLTACXUIKVIZHQ-HIFRSBDPSA-N
• XLogP: 1.02
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.91
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72860858) is 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(C(=O)c3nn(C)cc3Cl)C[C@H]2CCC(=O)O)CC1.

What is the InChIKey of 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?

The InChIKey is MLTACXUIKVIZHQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H28ClN5O3/c1-21-7-9-23(10-8-21)15-5-6-24(11-13(15)3-4-16(25)26)18(27)17-14(19)12-22(2)20-17/h12-13,15H,3-11H2,1-2H3,(H,25,26)/t13-,15+/m1/s1.

What are the key properties of 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?

3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 397.91 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72860858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).