4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole

C16H19Cl3N2 — CID 66035055

IUPAC4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19Cl3N2/c1-3-21-15(16(19)11(2)20-21)9-13(10-17)8-12-4-6-14(18)7-5-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyJUTAKDAMUZPPKF-UHFFFAOYSA-N
MW345.70 g/mol
LogP5.16
Rot. Bonds6

About 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole

4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole (PubChem CID 66035055) has the molecular formula C16H19Cl3N2 and a molecular weight of 345.70 g/mol. Its IUPAC name is 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
PubChem CID66035055
Molecular FormulaC16H19Cl3N2
Molecular Weight345.70 g/mol
Exact Mass344.06
IUPAC Name4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19Cl3N2/c1-3-21-15(16(19)11(2)20-21)9-13(10-17)8-12-4-6-14(18)7-5-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyJUTAKDAMUZPPKF-UHFFFAOYSA-N
XLogP5.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.70
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 66050315
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66042322
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid
CID 79430519
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]butan-1-ol
CID 66060491
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-(3-fluorophenyl)propan-1-ol
CID 66059067
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
CID 105160058
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 104998798
5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66040753
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1-methylimidazol-4-yl)ethanamine
CID 114023077
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)hexan-2-amine
CID 79411894
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 79516829
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491483

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole (CID 66035055) is 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC(CCl)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole?
The InChIKey is JUTAKDAMUZPPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N2/c1-3-21-15(16(19)11(2)20-21)9-13(10-17)8-12-4-6-14(18)7-5-12/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole?
4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole has a molecular weight of 345.70 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66035055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).