4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole

C12H11BrF2N2 — CID 62128749

IUPAC4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2cc(F)ccc2F)c(C)c1Br
InChIInChI=1S/C12H11BrF2N2/c1-7-12(13)8(2)17(16-7)6-9-5-10(14)3-4-11(9)15/h3-5H,6H2,1-2H3
InChIKeyNJQVEOWWYIZXHQ-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.59
Rot. Bonds2

About 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole

4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 62128749) has the molecular formula C12H11BrF2N2 and a molecular weight of 301.13 g/mol. Its IUPAC name is 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID62128749
Molecular FormulaC12H11BrF2N2
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Name4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2cc(F)ccc2F)c(C)c1Br
InChIInChI=1S/C12H11BrF2N2/c1-7-12(13)8(2)17(16-7)6-9-5-10(14)3-4-11(9)15/h3-5H,6H2,1-2H3
InChIKeyNJQVEOWWYIZXHQ-UHFFFAOYSA-N
XLogP3.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline
CID 64770630
1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 62731555
3,5-dibromo-1-[(2,5-difluorophenyl)methyl]pyrazole
CID 114692696
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 62728744
[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647471
1-[(5-chloro-2-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 103051638
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236
[5-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 63289261
1-[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62446745
4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128432
1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647625

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole (CID 62128749) is 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole is Cc1nn(Cc2cc(F)ccc2F)c(C)c1Br.
What is the InChIKey of 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is NJQVEOWWYIZXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2/c1-7-12(13)8(2)17(16-7)6-9-5-10(14)3-4-11(9)15/h3-5H,6H2,1-2H3.
What are the key properties of 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole?
4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 301.13 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 62128749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).