1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole

C11H9ClFIN2 — CID 114862489

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
SMILESCc1cn(Cc2ccc(Cl)cc2F)nc1I
InChIInChI=1S/C11H9ClFIN2/c1-7-5-16(15-11(7)14)6-8-2-3-9(12)4-10(8)13/h2-5H,6H2,1H3
InChIKeyIISWOROGRJSEAW-UHFFFAOYSA-N
MW350.56 g/mol
LogP3.64
Rot. Bonds2

About 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole

1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole (PubChem CID 114862489) has the molecular formula C11H9ClFIN2 and a molecular weight of 350.56 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
PubChem CID114862489
Molecular FormulaC11H9ClFIN2
Molecular Weight350.56 g/mol
Exact Mass349.95
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
SMILESCc1cn(Cc2ccc(Cl)cc2F)nc1I
InChIInChI=1S/C11H9ClFIN2/c1-7-5-16(15-11(7)14)6-8-2-3-9(12)4-10(8)13/h2-5H,6H2,1H3
InChIKeyIISWOROGRJSEAW-UHFFFAOYSA-N
XLogP3.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 53.64
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-[(4-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 79787093
1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 114859930
[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 114859929
1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole
CID 114859114
tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate
CID 167388889
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 114858230
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]propan-1-ol
CID 114858232
2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 114859585
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859939
N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859898
1-[(4-chloro-2-fluorophenyl)methyl]-2-methylimidazole-4-sulfonyl chloride
CID 114857558
1-(2-fluoroethyl)-3-iodo-4-methylpyrazole
CID 80696922

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole (CID 114862489) is 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole is Cc1cn(Cc2ccc(Cl)cc2F)nc1I.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole?
The InChIKey is IISWOROGRJSEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFIN2/c1-7-5-16(15-11(7)14)6-8-2-3-9(12)4-10(8)13/h2-5H,6H2,1H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole?
1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole has a molecular weight of 350.56 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole is sourced from PubChem (CID 114862489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).