5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol

C36H37F9N10O3 — CID 163550659

About 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol

5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol (PubChem CID 163550659) has the molecular formula C36H37F9N10O3 and a molecular weight of 828.74 g/mol. Its IUPAC name is 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol.

Molecular Properties

• Compound Name: 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol
• PubChem CID: 163550659
• Molecular Formula: C36H37F9N10O3
• Molecular Weight: 828.74 g/mol
• Exact Mass: 828.29
• IUPAC Name: 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol
• SMILES: Cc1cc(C(O)c2ccncc2)nn1CC(F)(F)F.Cc1cc(C=O)n[nH]1.Cc1cc(C=O)nn1CC(F)(F)F.Cc1cc(Cc2ccncc2)nn1CC(F)(F)F
• InChI: InChI=1S/C12H12F3N3O.C12H12F3N3.C7H7F3N2O.C5H6N2O/c1-8-6-10(17-18(8)7-12(13,14)15)11(19)9-2-4-16-5-3-9;1-9-6-11(7-10-2-4-16-5-3-10)17-18(9)8-12(13,14)15;1-5-2-6(3-13)11-12(5)4-7(8,9)10;1-4-2-5(3-8)7-6-4/h2-6,11,19H,7H2,1H3;2-6H,7-8H2,1H3;2-3H,4H2,1H3;2-3H,1H3,(H,6,7)
• InChIKey: FIUBBJMARQQXHI-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 162.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.74
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol?

The IUPAC name of 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol (CID 163550659) is 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol.

What is the SMILES notation for 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol?

The canonical SMILES for 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol is Cc1cc(C(O)c2ccncc2)nn1CC(F)(F)F.Cc1cc(C=O)n[nH]1.Cc1cc(C=O)nn1CC(F)(F)F.Cc1cc(Cc2ccncc2)nn1CC(F)(F)F.

What is the InChIKey of 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol?

The InChIKey is FIUBBJMARQQXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O.C12H12F3N3.C7H7F3N2O.C5H6N2O/c1-8-6-10(17-18(8)7-12(13,14)15)11(19)9-2-4-16-5-3-9;1-9-6-11(7-10-2-4-16-5-3-10)17-18(9)8-12(13,14)15;1-5-2-6(3-13)11-12(5)4-7(8,9)10;1-4-2-5(3-8)7-6-4/h2-6,11,19H,7H2,1H3;2-6H,7-8H2,1H3;2-3H,4H2,1H3;2-3H,1H3,(H,6,7).

What are the key properties of 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol?

5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol has a molecular weight of 828.74 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol is sourced from PubChem (CID 163550659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).