3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide

C₂₂H₂₉N₇O₃ — CID 146527621

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide (PubChem CID 146527621) has the molecular formula C₂₂H₂₉N₇O₃ and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide
• PubChem CID: 146527621
• Molecular Formula: C₂₂H₂₉N₇O₃
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.23
• IUPAC Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide
• SMILES: Cc1cc(CNc2n[nH]c(NC3=CC=C(N4CCOCC4)NC3)c2C(N)=O)cc(C)c1O
• InChI: InChI=1S/C22H29N7O3/c1-13-9-15(10-14(2)19(13)30)11-25-21-18(20(23)31)22(28-27-21)26-16-3-4-17(24-12-16)29-5-7-32-8-6-29/h3-4,9-10,24,30H,5-8,11-12H2,1-2H3,(H2,23,31)(H3,25,26,27,28)
• InChIKey: PAMVLMDLIVTOKV-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 140.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide (CID 146527621) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(NC3=CC=C(N4CCOCC4)NC3)c2C(N)=O)cc(C)c1O.

What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide?

The InChIKey is PAMVLMDLIVTOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-13-9-15(10-14(2)19(13)30)11-25-21-18(20(23)31)22(28-27-21)26-16-3-4-17(24-12-16)29-5-7-32-8-6-29/h3-4,9-10,24,30H,5-8,11-12H2,1-2H3,(H2,23,31)(H3,25,26,27,28).

What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide?

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 1.52, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146527621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146527621 — identifiers, structure, computed properties (public domain)

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