1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole

C10H6BrClFIN2 — CID 79785072

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole
SMILESFc1cc(Br)cc(Cn2cc(Cl)c(I)n2)c1
InChIInChI=1S/C10H6BrClFIN2/c11-7-1-6(2-8(13)3-7)4-16-5-9(12)10(14)15-16/h1-3,5H,4H2
InChIKeyNVRKJKJJGVSUNV-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.09
Rot. Bonds2

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole

1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole (PubChem CID 79785072) has the molecular formula C10H6BrClFIN2 and a molecular weight of 415.43 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole
PubChem CID79785072
Molecular FormulaC10H6BrClFIN2
Molecular Weight415.43 g/mol
Exact Mass413.84
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole
SMILESFc1cc(Br)cc(Cn2cc(Cl)c(I)n2)c1
InChIInChI=1S/C10H6BrClFIN2/c11-7-1-6(2-8(13)3-7)4-16-5-9(12)10(14)15-16/h1-3,5H,4H2
InChIKeyNVRKJKJJGVSUNV-UHFFFAOYSA-N
XLogP4.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole
CID 79784977
1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole
CID 79708774
1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazole
CID 79702175
4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole
CID 79785537
N-[[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79709192
1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole
CID 79784159
4-bromo-1-[(4-bromophenyl)methyl]-3-iodopyrazole
CID 79784994
4-[(3-bromo-5-fluorophenyl)methyl]morpholine
CID 79673314
1-[(4-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 79787093
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 105411294
2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine
CID 79982894

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole (CID 79785072) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole is Fc1cc(Br)cc(Cn2cc(Cl)c(I)n2)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole?
The InChIKey is NVRKJKJJGVSUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClFIN2/c11-7-1-6(2-8(13)3-7)4-16-5-9(12)10(14)15-16/h1-3,5H,4H2.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole?
1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole has a molecular weight of 415.43 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole is sourced from PubChem (CID 79785072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).