3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C25H31F3N6O2 — CID 174778043

About 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 174778043) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 174778043
• Molecular Formula: C25H31F3N6O2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.25
• IUPAC Name: 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: CNCc1c(C)cc(N)cc1C.O=C(O)c1cn(Cc2ccnc(N3CCCC3)c2)nc1C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2.C10H16N2/c16-15(17,18)13-11(14(23)24)9-22(20-13)8-10-3-4-19-12(7-10)21-5-1-2-6-21;1-7-4-9(11)5-8(2)10(7)6-12-3/h3-4,7,9H,1-2,5-6,8H2,(H,23,24);4-5,12H,6,11H2,1-3H3
• InChIKey: DDGVCWUJWDSQNV-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 174778043) is 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CNCc1c(C)cc(N)cc1C.O=C(O)c1cn(Cc2ccnc(N3CCCC3)c2)nc1C(F)(F)F.

What is the InChIKey of 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is DDGVCWUJWDSQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2.C10H16N2/c16-15(17,18)13-11(14(23)24)9-22(20-13)8-10-3-4-19-12(7-10)21-5-1-2-6-21;1-7-4-9(11)5-8(2)10(7)6-12-3/h3-4,7,9H,1-2,5-6,8H2,(H,23,24);4-5,12H,6,11H2,1-3H3.

What are the key properties of 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?

3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 174778043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).