4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole

C14H15BrCl2N2 — CID 79454018

IUPAC4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole
SMILESCn1cc(CC(CCl)(CCl)c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H15BrCl2N2/c1-19-8-11(7-18-19)6-14(9-16,10-17)12-2-4-13(15)5-3-12/h2-5,7-8H,6,9-10H2,1H3
InChIKeyBVJWUQMFUYUCRD-UHFFFAOYSA-N
MW362.10 g/mol
LogP4.14
Rot. Bonds5

About 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole

4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole (PubChem CID 79454018) has the molecular formula C14H15BrCl2N2 and a molecular weight of 362.10 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole
PubChem CID79454018
Molecular FormulaC14H15BrCl2N2
Molecular Weight362.10 g/mol
Exact Mass359.98
IUPAC Name4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole
SMILESCn1cc(CC(CCl)(CCl)c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H15BrCl2N2/c1-19-8-11(7-18-19)6-14(9-16,10-17)12-2-4-13(15)5-3-12/h2-5,7-8H,6,9-10H2,1H3
InChIKeyBVJWUQMFUYUCRD-UHFFFAOYSA-N
XLogP4.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.10
LogP ≤ 54.14
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-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 79453666
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,2-dimethylbenzene
CID 79444727
2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine
CID 82779632
1-(4-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 62126436
5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole
CID 103018999
4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole
CID 79455421
5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine
CID 104813484
2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 54971643
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
CID 79453870
4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole
CID 66050049
3-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-methylpyrazole
CID 82871774
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole (CID 79454018) is 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole is Cn1cc(CC(CCl)(CCl)c2ccc(Br)cc2)cn1.
What is the InChIKey of 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole?
The InChIKey is BVJWUQMFUYUCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrCl2N2/c1-19-8-11(7-18-19)6-14(9-16,10-17)12-2-4-13(15)5-3-12/h2-5,7-8H,6,9-10H2,1H3.
What are the key properties of 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole?
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole has a molecular weight of 362.10 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole is sourced from PubChem (CID 79454018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).