1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde

C18H18F3N5O2 — CID 86606285

About 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde

1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde (PubChem CID 86606285) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde
• PubChem CID: 86606285
• Molecular Formula: C18H18F3N5O2
• Molecular Weight: 393.37 g/mol
• Exact Mass: 393.14
• IUPAC Name: 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde
• SMILES: CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1COc1cc(C=O)n(C)n1
• InChI: InChI=1S/C18H18F3N5O2/c1-11(2)17-12(10-28-16-6-14(9-27)25(3)23-16)8-26(24-17)15-5-4-13(7-22-15)18(19,20)21/h4-9,11H,10H2,1-3H3
• InChIKey: BHMFZALCUWTGHD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.37
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde?

The IUPAC name of 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde (CID 86606285) is 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde.

What is the SMILES notation for 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde?

The canonical SMILES for 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde is CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1COc1cc(C=O)n(C)n1.

What is the InChIKey of 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde?

The InChIKey is BHMFZALCUWTGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-11(2)17-12(10-28-16-6-14(9-27)25(3)23-16)8-26(24-17)15-5-4-13(7-22-15)18(19,20)21/h4-9,11H,10H2,1-3H3.

What are the key properties of 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde?

1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde has a molecular weight of 393.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde is sourced from PubChem (CID 86606285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).