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

C12H13BrFN3 — CID 116826009

IUPAC4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
SMILESCc1cc(-c2[nH]nc(N(C)C)c2Br)ccc1F
InChIInChI=1S/C12H13BrFN3/c1-7-6-8(4-5-9(7)14)11-10(13)12(16-15-11)17(2)3/h4-6H,1-3H3,(H,15,16)
InChIKeyWVXSSGBNNJUVAN-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.35
Rot. Bonds2

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

4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine (PubChem CID 116826009) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
PubChem CID116826009
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
SMILESCc1cc(-c2[nH]nc(N(C)C)c2Br)ccc1F
InChIInChI=1S/C12H13BrFN3/c1-7-6-8(4-5-9(7)14)11-10(13)12(16-15-11)17(2)3/h4-6H,1-3H3,(H,15,16)
InChIKeyWVXSSGBNNJUVAN-UHFFFAOYSA-N
XLogP3.35
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
The IUPAC name of 4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine (CID 116826009) is 4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine.
What is the SMILES notation for 4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
The canonical SMILES for 4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine is Cc1cc(-c2[nH]nc(N(C)C)c2Br)ccc1F.
What is the InChIKey of 4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
The InChIKey is WVXSSGBNNJUVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-7-6-8(4-5-9(7)14)11-10(13)12(16-15-11)17(2)3/h4-6H,1-3H3,(H,15,16).
What are the key properties of 4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine has a molecular weight of 298.16 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-fluoro-3-methylphenyl)-N,N-dimethyl-1H-pyrazol-3-amine is sourced from PubChem (CID 116826009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).