(2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide

C23H24N4O3S — CID 52507457

About (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide

(2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 52507457) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide
• PubChem CID: 52507457
• Molecular Formula: C23H24N4O3S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.16
• IUPAC Name: (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide
• SMILES: Cc1cnn([C@H]2CCCc3ccccc32)c1NC(=O)[C@H](C)Sc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H24N4O3S/c1-15-14-24-26(21-9-5-7-17-6-3-4-8-20(17)21)22(15)25-23(28)16(2)31-19-12-10-18(11-13-19)27(29)30/h3-4,6,8,10-14,16,21H,5,7,9H2,1-2H3,(H,25,28)/t16-,21-/m0/s1
• InChIKey: HDZLDGZGKNWCRF-KKSFZXQISA-N
• XLogP: 5.14
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide?

The IUPAC name of (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 52507457) is (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide.

What is the SMILES notation for (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide?

The canonical SMILES for (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide is Cc1cnn([C@H]2CCCc3ccccc32)c1NC(=O)[C@H](C)Sc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide?

The InChIKey is HDZLDGZGKNWCRF-KKSFZXQISA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-15-14-24-26(21-9-5-7-17-6-3-4-8-20(17)21)22(15)25-23(28)16(2)31-19-12-10-18(11-13-19)27(29)30/h3-4,6,8,10-14,16,21H,5,7,9H2,1-2H3,(H,25,28)/t16-,21-/m0/s1.

What are the key properties of (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide?

(2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 436.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 52507457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).