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

C12H12ClFN4O2 — CID 66079345

IUPACN-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12ClFN4O2/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
InChIKeyLBLCKIZYMOTXJU-UHFFFAOYSA-N
MW298.71 g/mol
LogP3.91
Rot. Bonds4

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

N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine (PubChem CID 66079345) has the molecular formula C12H12ClFN4O2 and a molecular weight of 298.71 g/mol. Its IUPAC name is N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
PubChem CID66079345
Molecular FormulaC12H12ClFN4O2
Molecular Weight298.71 g/mol
Exact Mass298.06
IUPAC NameN-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12ClFN4O2/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
InChIKeyLBLCKIZYMOTXJU-UHFFFAOYSA-N
XLogP3.91
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 53.91
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-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66112630
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
N-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 115606693
N-(2,3-difluoro-6-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62904621
5-methyl-4-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
CID 83269281
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
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 66076599
5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile
CID 103471615
2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide
CID 103730947
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine (CID 66079345) is N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine is CC(C)n1cc(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])cn1.
What is the InChIKey of N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The InChIKey is LBLCKIZYMOTXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2/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-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine has a molecular weight of 298.71 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 66079345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).