N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

C30H24F3N9O4 — CID 135530679

About N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (PubChem CID 135530679) has the molecular formula C30H24F3N9O4 and a molecular weight of 631.58 g/mol. Its IUPAC name is N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
• PubChem CID: 135530679
• Molecular Formula: C30H24F3N9O4
• Molecular Weight: 631.58 g/mol
• Exact Mass: 631.19
• IUPAC Name: N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
• SMILES: CN(C)Cc1ccccc1-c1ccc(NC(=O)n2c(=O)[nH]c3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3c2=O)cc1
• InChI: InChI=1S/C30H24F3N9O4/c1-40(2)15-18-6-3-4-9-21(18)16-10-12-19(13-11-16)34-28(45)41-26(43)23-22(35-29(41)46)24(30(31,32)33)39-42(23)20-8-5-7-17(14-20)25-36-27(44)38-37-25/h3-14H,15H2,1-2H3,(H,34,45)(H,35,46)(H2,36,37,38,44)
• InChIKey: AIIYCNLYYACELX-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 166.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (CID 135530679) is N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is CN(C)Cc1ccccc1-c1ccc(NC(=O)n2c(=O)[nH]c3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3c2=O)cc1.

What is the InChIKey of N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

The InChIKey is AIIYCNLYYACELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N9O4/c1-40(2)15-18-6-3-4-9-21(18)16-10-12-19(13-11-16)34-28(45)41-26(43)23-22(35-29(41)46)24(30(31,32)33)39-42(23)20-8-5-7-17(14-20)25-36-27(44)38-37-25/h3-14H,15H2,1-2H3,(H,34,45)(H,35,46)(H2,36,37,38,44).

What are the key properties of N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide has a molecular weight of 631.58 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135530679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).