N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine

C11H10BrFN4O2 — CID 102806102

IUPACN-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)cc1Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrFN4O2/c1-6-10(5-16(2)15-6)14-9-4-8(13)7(12)3-11(9)17(18)19/h3-5,14H,1-2H3
InChIKeyUIRJMMOWKJVOGP-UHFFFAOYSA-N
MW329.13 g/mol
LogP3.28
Rot. Bonds3

About N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine

N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine (PubChem CID 102806102) has the molecular formula C11H10BrFN4O2 and a molecular weight of 329.13 g/mol. Its IUPAC name is N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine.

Molecular Properties

Compound NameN-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine
PubChem CID102806102
Molecular FormulaC11H10BrFN4O2
Molecular Weight329.13 g/mol
Exact Mass328.00
IUPAC NameN-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)cc1Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrFN4O2/c1-6-10(5-16(2)15-6)14-9-4-8(13)7(12)3-11(9)17(18)19/h3-5,14H,1-2H3
InChIKeyUIRJMMOWKJVOGP-UHFFFAOYSA-N
XLogP3.28
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile
CID 104858232
N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66112630
N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705201
4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline
CID 66110072
3-(4-bromo-5-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556290
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
N-(2,6-dichloro-4-nitrophenyl)-1,3-dimethylpyrazol-4-amine
CID 104917704
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672
N-(1,3-dimethylpyrazol-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 103894571
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
CID 114043451

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine?
The IUPAC name of N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine (CID 102806102) is N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine.
What is the SMILES notation for N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine?
The canonical SMILES for N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine is Cc1nn(C)cc1Nc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine?
The InChIKey is UIRJMMOWKJVOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O2/c1-6-10(5-16(2)15-6)14-9-4-8(13)7(12)3-11(9)17(18)19/h3-5,14H,1-2H3.
What are the key properties of N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine?
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine has a molecular weight of 329.13 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine is sourced from PubChem (CID 102806102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).