(5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide

C23H20F3N5O5 — CID 1430036

About (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide

(5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide (PubChem CID 1430036) has the molecular formula C23H20F3N5O5 and a molecular weight of 503.44 g/mol. Its IUPAC name is (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide.

Molecular Properties

• Compound Name: (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
• PubChem CID: 1430036
• Molecular Formula: C23H20F3N5O5
• Molecular Weight: 503.44 g/mol
• Exact Mass: 503.14
• IUPAC Name: (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
• SMILES: COc1ccc(C(=O)NNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1
• InChI: InChI=1S/C23H20F3N5O5/c1-34-14-5-2-12(3-6-14)21(32)28-29-22(33)16-10-20-27-15(9-19(23(24,25)26)31(20)30-16)13-4-7-17-18(8-13)36-11-35-17/h2-8,10,15,19,27H,9,11H2,1H3,(H,28,32)(H,29,33)/t15-,19-/m0/s1
• InChIKey: OJHODESNGXAKDS-KXBFYZLASA-N
• XLogP: 3.36
• TPSA: 115.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide?

The IUPAC name of (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide (CID 1430036) is (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide.

What is the SMILES notation for (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide?

The canonical SMILES for (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide is COc1ccc(C(=O)NNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1.

What is the InChIKey of (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide?

The InChIKey is OJHODESNGXAKDS-KXBFYZLASA-N. The full InChI is InChI=1S/C23H20F3N5O5/c1-34-14-5-2-12(3-6-14)21(32)28-29-22(33)16-10-20-27-15(9-19(23(24,25)26)31(20)30-16)13-4-7-17-18(8-13)36-11-35-17/h2-8,10,15,19,27H,9,11H2,1H3,(H,28,32)(H,29,33)/t15-,19-/m0/s1.

What are the key properties of (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide?

(5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide has a molecular weight of 503.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-5-(1,3-benzodioxol-5-yl)-N'-(4-methoxybenzoyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide is sourced from PubChem (CID 1430036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).