2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C22H21ClF3N5O2 — CID 126703571

About 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 126703571) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 126703571
• Molecular Formula: C22H21ClF3N5O2
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.13
• IUPAC Name: 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: Cc1ccc(-c2nn3c(c2C(N)=O)CN(C(O)Nc2ccc(C(F)(F)F)cc2)CC3)cc1Cl
• InChI: InChI=1S/C22H21ClF3N5O2/c1-12-2-3-13(10-16(12)23)19-18(20(27)32)17-11-30(8-9-31(17)29-19)21(33)28-15-6-4-14(5-7-15)22(24,25)26/h2-7,10,21,28,33H,8-9,11H2,1H3,(H2,27,32)
• InChIKey: ZMVVHIDRLRMQNA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 96.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 126703571) is 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is Cc1ccc(-c2nn3c(c2C(N)=O)CN(C(O)Nc2ccc(C(F)(F)F)cc2)CC3)cc1Cl.

What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is ZMVVHIDRLRMQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-12-2-3-13(10-16(12)23)19-18(20(27)32)17-11-30(8-9-31(17)29-19)21(33)28-15-6-4-14(5-7-15)22(24,25)26/h2-7,10,21,28,33H,8-9,11H2,1H3,(H2,27,32).

What are the key properties of 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylphenyl)-5-[hydroxy-[4-(trifluoromethyl)anilino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 126703571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).