5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole

C15H17BrCl2N2 — CID 103018999

IUPAC5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole
SMILESCn1nccc1CCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrCl2N2/c1-20-14(7-9-19-20)6-8-15(10-17,11-18)12-2-4-13(16)5-3-12/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyOFTHSTGPPXUXDN-UHFFFAOYSA-N
MW376.13 g/mol
LogP4.53
Rot. Bonds6

About 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole

5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole (PubChem CID 103018999) has the molecular formula C15H17BrCl2N2 and a molecular weight of 376.13 g/mol. Its IUPAC name is 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole
PubChem CID103018999
Molecular FormulaC15H17BrCl2N2
Molecular Weight376.13 g/mol
Exact Mass374.00
IUPAC Name5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole
SMILESCn1nccc1CCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrCl2N2/c1-20-14(7-9-19-20)6-8-15(10-17,11-18)12-2-4-13(16)5-3-12/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyOFTHSTGPPXUXDN-UHFFFAOYSA-N
XLogP4.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 54.53
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

5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole
CID 103019072
5-[3,3-bis(chloromethyl)pentyl]-1-methylpyrazole
CID 103018946
5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole
CID 103018236
5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole
CID 79453251
2,2-dimethyl-4-(2-methylpyrazol-3-yl)butanenitrile
CID 103017223
1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
CID 79453081
2-(2-chlorophenyl)-2-[2-(2-methylpyrazol-3-yl)ethyl]propane-1,3-diol
CID 103018870
1-chloro-5-(2-methylpyrazol-3-yl)-3-phenylpentan-3-ol
CID 103006901
1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166
1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 114271575
2-(2-bromophenyl)-4-(2-methylpyrazol-3-yl)butan-2-ol
CID 103005777
5-[3-(bromomethyl)-3-methylpent-4-enyl]-1-methylpyrazole
CID 103018712

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole?
The IUPAC name of 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole (CID 103018999) is 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole.
What is the SMILES notation for 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole?
The canonical SMILES for 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole is Cn1nccc1CCC(CCl)(CCl)c1ccc(Br)cc1.
What is the InChIKey of 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole?
The InChIKey is OFTHSTGPPXUXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrCl2N2/c1-20-14(7-9-19-20)6-8-15(10-17,11-18)12-2-4-13(16)5-3-12/h2-5,7,9H,6,8,10-11H2,1H3.
What are the key properties of 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole?
5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole has a molecular weight of 376.13 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole is sourced from PubChem (CID 103018999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).