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

C26H33I3N8O2 — CID 165019965

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

1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde (PubChem CID 165019965) has the molecular formula C26H33I3N8O2 and a molecular weight of 870.32 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
• PubChem CID: 165019965
• Molecular Formula: C26H33I3N8O2
• Molecular Weight: 870.32 g/mol
• Exact Mass: 869.99
• IUPAC Name: 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
• SMILES: Cc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I.Cc1nn(CC2CC2)cc1I.Cn1cc(C=O)c(I)n1
• InChI: InChI=1S/C13H17IN4O.C8H11IN2.C5H5IN2O/c1-8-10(7-18(15-8)5-9-3-4-9)12(19)11-6-17(2)16-13(11)14;1-6-8(9)5-11(10-6)4-7-2-3-7;1-8-2-4(3-9)5(6)7-8/h6-7,9,12,19H,3-5H2,1-2H3;5,7H,2-4H2,1H3;2-3H,1H3
• InChIKey: KZYFKVORCFVDJW-UHFFFAOYSA-N
• XLogP: 5.06
• 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	870.32
LogP ≤ 5	5.06
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 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?

The IUPAC name of 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde (CID 165019965) is 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde.

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

The canonical SMILES for 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde is Cc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I.Cc1nn(CC2CC2)cc1I.Cn1cc(C=O)c(I)n1.

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

The InChIKey is KZYFKVORCFVDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN4O.C8H11IN2.C5H5IN2O/c1-8-10(7-18(15-8)5-9-3-4-9)12(19)11-6-17(2)16-13(11)14;1-6-8(9)5-11(10-6)4-7-2-3-7;1-8-2-4(3-9)5(6)7-8/h6-7,9,12,19H,3-5H2,1-2H3;5,7H,2-4H2,1H3;2-3H,1H3.

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

1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde has a molecular weight of 870.32 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165019965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).