1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one

C27H29N5O2 — CID 171136434

About 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one

1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one (PubChem CID 171136434) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 171136434
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one
• SMILES: Cc1ccccc1N1CCN(C(=O)c2n[nH]c3c2CN(C(=O)C=Cc2ccccc2)CC3)CC1
• InChI: InChI=1S/C27H29N5O2/c1-20-7-5-6-10-24(20)30-15-17-31(18-16-30)27(34)26-22-19-32(14-13-23(22)28-29-26)25(33)12-11-21-8-3-2-4-9-21/h2-12H,13-19H2,1H3,(H,28,29)
• InChIKey: IWYMZFHPVYRTEM-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one (CID 171136434) is 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one is Cc1ccccc1N1CCN(C(=O)c2n[nH]c3c2CN(C(=O)C=Cc2ccccc2)CC3)CC1.

What is the InChIKey of 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one?

The InChIKey is IWYMZFHPVYRTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-20-7-5-6-10-24(20)30-15-17-31(18-16-30)27(34)26-22-19-32(14-13-23(22)28-29-26)25(33)12-11-21-8-3-2-4-9-21/h2-12H,13-19H2,1H3,(H,28,29).

What are the key properties of 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one?

1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one has a molecular weight of 455.56 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171136434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).