4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole

C12H12BrClN2 — CID 62128432

IUPAC4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2cccc(Cl)c2)c(C)c1Br
InChIInChI=1S/C12H12BrClN2/c1-8-12(13)9(2)16(15-8)7-10-4-3-5-11(14)6-10/h3-6H,7H2,1-2H3
InChIKeyFDYPYPFHBWMDSM-UHFFFAOYSA-N
MW299.60 g/mol
LogP3.96
Rot. Bonds2

About 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole

4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 62128432) has the molecular formula C12H12BrClN2 and a molecular weight of 299.60 g/mol. Its IUPAC name is 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID62128432
Molecular FormulaC12H12BrClN2
Molecular Weight299.60 g/mol
Exact Mass297.99
IUPAC Name4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2cccc(Cl)c2)c(C)c1Br
InChIInChI=1S/C12H12BrClN2/c1-8-12(13)9(2)16(15-8)7-10-4-3-5-11(14)6-10/h3-6H,7H2,1-2H3
InChIKeyFDYPYPFHBWMDSM-UHFFFAOYSA-N
XLogP3.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.60
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525621
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411503
3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79225299
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62448799
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472375
5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde
CID 63278998
N-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43648043
1-[(3-chlorophenyl)methyl]-4,5-dimethylimidazole
CID 115624826
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19283987
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19264337
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525315
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-4-carboxamide
CID 35521557

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole (CID 62128432) is 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole is Cc1nn(Cc2cccc(Cl)c2)c(C)c1Br.
What is the InChIKey of 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is FDYPYPFHBWMDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2/c1-8-12(13)9(2)16(15-8)7-10-4-3-5-11(14)6-10/h3-6H,7H2,1-2H3.
What are the key properties of 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole?
4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 299.60 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 62128432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).