N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine

C12H12BrFN4O2 — CID 66112630

IUPACN-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(Nc2cc(F)c(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12BrFN4O2/c1-7(2)17-6-8(5-15-17)16-11-4-10(14)9(13)3-12(11)18(19)20/h3-7,16H,1-2H3
InChIKeyHJLIZBFDGBHQOC-UHFFFAOYSA-N
MW343.16 g/mol
LogP4.02
Rot. Bonds4

About N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine

N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine (PubChem CID 66112630) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
PubChem CID66112630
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC NameN-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(Nc2cc(F)c(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12BrFN4O2/c1-7(2)17-6-8(5-15-17)16-11-4-10(14)9(13)3-12(11)18(19)20/h3-7,16H,1-2H3
InChIKeyHJLIZBFDGBHQOC-UHFFFAOYSA-N
XLogP4.02
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 54.02
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

N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66079345
N-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 115606693
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
N-(2,3-difluoro-6-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62904621
N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 62903195
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine
CID 102806102
4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline
CID 66110072
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
CID 133276004
N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 63669987
5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile
CID 103471615
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine (CID 66112630) is N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine is CC(C)n1cc(Nc2cc(F)c(Br)cc2[N+](=O)[O-])cn1.
What is the InChIKey of N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The InChIKey is HJLIZBFDGBHQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c1-7(2)17-6-8(5-15-17)16-11-4-10(14)9(13)3-12(11)18(19)20/h3-7,16H,1-2H3.
What are the key properties of N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine has a molecular weight of 343.16 g/mol, XLogP of 4.02, 4 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-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 66112630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).