3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide

C17H14F4IN5O — CID 19552086

About 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide

3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (PubChem CID 19552086) has the molecular formula C17H14F4IN5O and a molecular weight of 507.23 g/mol. Its IUPAC name is 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
• PubChem CID: 19552086
• Molecular Formula: C17H14F4IN5O
• Molecular Weight: 507.23 g/mol
• Exact Mass: 507.02
• IUPAC Name: 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
• SMILES: Cc1c(I)cnn1CCC(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1
• InChI: InChI=1S/C17H14F4IN5O/c1-9-14(22)6-24-27(9)3-2-15(28)25-10-5-23-26(7-10)8-11-12(18)4-13(19)17(21)16(11)20/h4-7H,2-3,8H2,1H3,(H,25,28)
• InChIKey: UBRQGTCSGBRYSM-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.23
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?

The IUPAC name of 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (CID 19552086) is 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.

What is the SMILES notation for 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?

The canonical SMILES for 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is Cc1c(I)cnn1CCC(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1.

What is the InChIKey of 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?

The InChIKey is UBRQGTCSGBRYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4IN5O/c1-9-14(22)6-24-27(9)3-2-15(28)25-10-5-23-26(7-10)8-11-12(18)4-13(19)17(21)16(11)20/h4-7H,2-3,8H2,1H3,(H,25,28).

What are the key properties of 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?

3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide has a molecular weight of 507.23 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19552086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).