3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde

C20H19Br2Cl2F4IN8O2 — CID 164947339

About 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde (PubChem CID 164947339) has the molecular formula C20H19Br2Cl2F4IN8O2 and a molecular weight of 837.04 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde
• PubChem CID: 164947339
• Molecular Formula: C20H19Br2Cl2F4IN8O2
• Molecular Weight: 837.04 g/mol
• Exact Mass: 833.84
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde
• SMILES: Cn1cc(C(O)c2cn(CC(F)F)nc2Cl)c(Br)n1.Cn1cc(I)c(Br)n1.O=Cc1cn(CC(F)F)nc1Cl
• InChI: InChI=1S/C10H10BrClF2N4O.C6H5ClF2N2O.C4H4BrIN2/c1-17-2-5(9(11)15-17)8(19)6-3-18(4-7(13)14)16-10(6)12;7-6-4(3-12)1-11(10-6)2-5(8)9;1-8-2-3(6)4(5)7-8/h2-3,7-8,19H,4H2,1H3;1,3,5H,2H2;2H,1H3
• InChIKey: ABHBNWUTMGUUIX-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde (CID 164947339) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde.

What is the SMILES notation for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde?

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde is Cn1cc(C(O)c2cn(CC(F)F)nc2Cl)c(Br)n1.Cn1cc(I)c(Br)n1.O=Cc1cn(CC(F)F)nc1Cl.

What is the InChIKey of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde?

The InChIKey is ABHBNWUTMGUUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF2N4O.C6H5ClF2N2O.C4H4BrIN2/c1-17-2-5(9(11)15-17)8(19)6-3-18(4-7(13)14)16-10(6)12;7-6-4(3-12)1-11(10-6)2-5(8)9;1-8-2-3(6)4(5)7-8/h2-3,7-8,19H,4H2,1H3;1,3,5H,2H2;2H,1H3.

What are the key properties of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde?

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde has a molecular weight of 837.04 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 164947339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).