4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine

C12H12BrClFN3 — CID 116826113

IUPAC4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
SMILESCc1cc(Cl)c(-c2[nH]nc(N(C)C)c2Br)cc1F
InChIInChI=1S/C12H12BrClFN3/c1-6-4-8(14)7(5-9(6)15)11-10(13)12(17-16-11)18(2)3/h4-5H,1-3H3,(H,16,17)
InChIKeyQXKPJQUEHKAZKJ-UHFFFAOYSA-N
MW332.60 g/mol
LogP4.01
Rot. Bonds2

About 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine

4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine (PubChem CID 116826113) has the molecular formula C12H12BrClFN3 and a molecular weight of 332.60 g/mol. Its IUPAC name is 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
PubChem CID116826113
Molecular FormulaC12H12BrClFN3
Molecular Weight332.60 g/mol
Exact Mass330.99
IUPAC Name4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
SMILESCc1cc(Cl)c(-c2[nH]nc(N(C)C)c2Br)cc1F
InChIInChI=1S/C12H12BrClFN3/c1-6-4-8(14)7(5-9(6)15)11-10(13)12(17-16-11)18(2)3/h4-5H,1-3H3,(H,16,17)
InChIKeyQXKPJQUEHKAZKJ-UHFFFAOYSA-N
XLogP4.01
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
The IUPAC name of 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine (CID 116826113) is 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine.
What is the SMILES notation for 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
The canonical SMILES for 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine is Cc1cc(Cl)c(-c2[nH]nc(N(C)C)c2Br)cc1F.
What is the InChIKey of 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
The InChIKey is QXKPJQUEHKAZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFN3/c1-6-4-8(14)7(5-9(6)15)11-10(13)12(17-16-11)18(2)3/h4-5H,1-3H3,(H,16,17).
What are the key properties of 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine has a molecular weight of 332.60 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-chloro-5-fluoro-4-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine is sourced from PubChem (CID 116826113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).