4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole

C17H22ClIN2 — CID 82699488

IUPAC4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole
SMILESCCc1nn(Cc2ccc(I)cc2)c(CC)c1C(Cl)CC
InChIInChI=1S/C17H22ClIN2/c1-4-14(18)17-15(5-2)20-21(16(17)6-3)11-12-7-9-13(19)10-8-12/h7-10,14H,4-6,11H2,1-3H3
InChIKeyURPZKEHUFGGVHE-UHFFFAOYSA-N
MW416.73 g/mol
LogP5.35
Rot. Bonds6

About 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole

4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole (PubChem CID 82699488) has the molecular formula C17H22ClIN2 and a molecular weight of 416.73 g/mol. Its IUPAC name is 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole
PubChem CID82699488
Molecular FormulaC17H22ClIN2
Molecular Weight416.73 g/mol
Exact Mass416.05
IUPAC Name4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole
SMILESCCc1nn(Cc2ccc(I)cc2)c(CC)c1C(Cl)CC
InChIInChI=1S/C17H22ClIN2/c1-4-14(18)17-15(5-2)20-21(16(17)6-3)11-12-7-9-13(19)10-8-12/h7-10,14H,4-6,11H2,1-3H3
InChIKeyURPZKEHUFGGVHE-UHFFFAOYSA-N
XLogP5.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 55.35
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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Related Compounds

N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82700027
1-[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]ethanol
CID 82698546
1-[1-[(4-chlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]propan-1-ol
CID 82700058
3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole
CID 82702248
1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole
CID 82702243
4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole
CID 107887246
4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-diethylpyrazole
CID 103041277
4-(1-chloropropyl)-3,5-diethyl-1-pentan-3-ylpyrazole
CID 82700632
4-(chloromethyl)-3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazole
CID 82699922
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanol
CID 82698540
2-[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]ethanamine
CID 82699197
[3,5-diethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]methanamine
CID 82699760

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole?
The IUPAC name of 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole (CID 82699488) is 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole?
The canonical SMILES for 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole is CCc1nn(Cc2ccc(I)cc2)c(CC)c1C(Cl)CC.
What is the InChIKey of 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole?
The InChIKey is URPZKEHUFGGVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClIN2/c1-4-14(18)17-15(5-2)20-21(16(17)6-3)11-12-7-9-13(19)10-8-12/h7-10,14H,4-6,11H2,1-3H3.
What are the key properties of 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole?
4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole has a molecular weight of 416.73 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole is sourced from PubChem (CID 82699488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).