1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole

C12H20BrIN2 — CID 65006374

IUPAC1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole
SMILESCCCC(CBr)(CCC)Cn1cc(I)cn1
InChIInChI=1S/C12H20BrIN2/c1-3-5-12(9-13,6-4-2)10-16-8-11(14)7-15-16/h7-8H,3-6,9-10H2,1-2H3
InChIKeyBRTWLCCQPDVAOO-UHFFFAOYSA-N
MW399.11 g/mol
LogP4.47
Rot. Bonds7

About 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole

1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole (PubChem CID 65006374) has the molecular formula C12H20BrIN2 and a molecular weight of 399.11 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole
PubChem CID65006374
Molecular FormulaC12H20BrIN2
Molecular Weight399.11 g/mol
Exact Mass397.99
IUPAC Name1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole
SMILESCCCC(CBr)(CCC)Cn1cc(I)cn1
InChIInChI=1S/C12H20BrIN2/c1-3-5-12(9-13,6-4-2)10-16-8-11(14)7-15-16/h7-8H,3-6,9-10H2,1-2H3
InChIKeyBRTWLCCQPDVAOO-UHFFFAOYSA-N
XLogP4.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.11
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole (CID 65006374) is 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole is CCCC(CBr)(CCC)Cn1cc(I)cn1.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole?
The InChIKey is BRTWLCCQPDVAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrIN2/c1-3-5-12(9-13,6-4-2)10-16-8-11(14)7-15-16/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole?
1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole has a molecular weight of 399.11 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole is sourced from PubChem (CID 65006374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).