(7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine

C25H21N5O3 — CID 26182717

About (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine

(7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 26182717) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine
• PubChem CID: 26182717
• Molecular Formula: C25H21N5O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.16
• IUPAC Name: (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine
• SMILES: COc1ccc(-c2c(C)nn3c2N=C(c2cccc([N+](=O)[O-])c2)C[C@H]3c2cccnc2)cc1
• InChI: InChI=1S/C25H21N5O3/c1-16-24(17-8-10-21(33-2)11-9-17)25-27-22(18-5-3-7-20(13-18)30(31)32)14-23(29(25)28-16)19-6-4-12-26-15-19/h3-13,15,23H,14H2,1-2H3/t23-/m0/s1
• InChIKey: CABZENKRUHPZHD-QHCPKHFHSA-N
• XLogP: 5.28
• TPSA: 95.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine?

The IUPAC name of (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 26182717) is (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine?

The canonical SMILES for (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine is COc1ccc(-c2c(C)nn3c2N=C(c2cccc([N+](=O)[O-])c2)C[C@H]3c2cccnc2)cc1.

What is the InChIKey of (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine?

The InChIKey is CABZENKRUHPZHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-16-24(17-8-10-21(33-2)11-9-17)25-27-22(18-5-3-7-20(13-18)30(31)32)14-23(29(25)28-16)19-6-4-12-26-15-19/h3-13,15,23H,14H2,1-2H3/t23-/m0/s1.

What are the key properties of (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine?

(7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 439.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(4-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)-7-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 26182717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).