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

C24H27Br2Cl2IN8O2 — CID 164997193

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

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde (PubChem CID 164997193) has the molecular formula C24H27Br2Cl2IN8O2 and a molecular weight of 817.15 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
• PubChem CID: 164997193
• Molecular Formula: C24H27Br2Cl2IN8O2
• Molecular Weight: 817.15 g/mol
• Exact Mass: 813.90
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
• SMILES: Cn1cc(C(O)c2cn(CC3CC3)nc2Cl)c(Br)n1.Cn1cc(I)c(Br)n1.O=Cc1cn(CC2CC2)nc1Cl
• InChI: InChI=1S/C12H14BrClN4O.C8H9ClN2O.C4H4BrIN2/c1-17-5-8(11(13)15-17)10(19)9-6-18(16-12(9)14)4-7-2-3-7;9-8-7(5-12)4-11(10-8)3-6-1-2-6;1-8-2-3(6)4(5)7-8/h5-7,10,19H,2-4H2,1H3;4-6H,1-3H2;2H,1H3
• InChIKey: HSHYUZGLGWILGA-UHFFFAOYSA-N
• XLogP: 6.07
• 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	817.15
LogP ≤ 5	6.07
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-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde (CID 164997193) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde.

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

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde is Cn1cc(C(O)c2cn(CC3CC3)nc2Cl)c(Br)n1.Cn1cc(I)c(Br)n1.O=Cc1cn(CC2CC2)nc1Cl.

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

The InChIKey is HSHYUZGLGWILGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O.C8H9ClN2O.C4H4BrIN2/c1-17-5-8(11(13)15-17)10(19)9-6-18(16-12(9)14)4-7-2-3-7;9-8-7(5-12)4-11(10-8)3-6-1-2-6;1-8-2-3(6)4(5)7-8/h5-7,10,19H,2-4H2,1H3;4-6H,1-3H2;2H,1H3.

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

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde has a molecular weight of 817.15 g/mol, XLogP of 6.07, 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-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 164997193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).