N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine

C18H14BrF3N4O3 — CID 137458710

IUPACN-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2Nc2c(F)cc(Br)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C18H14BrF3N4O3/c1-8-15(16-11(20)6-10(29-3)7-12(16)21)18(25(2)24-8)23-17-13(22)4-9(19)5-14(17)26(27)28/h4-7,23H,1-3H3
InChIKeyYXJPLHMEFVNZGL-UHFFFAOYSA-N
MW471.23 g/mol
LogP5.24
Rot. Bonds5

About N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine

N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine (PubChem CID 137458710) has the molecular formula C18H14BrF3N4O3 and a molecular weight of 471.23 g/mol. Its IUPAC name is N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
PubChem CID137458710
Molecular FormulaC18H14BrF3N4O3
Molecular Weight471.23 g/mol
Exact Mass470.02
IUPAC NameN-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2Nc2c(F)cc(Br)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C18H14BrF3N4O3/c1-8-15(16-11(20)6-10(29-3)7-12(16)21)18(25(2)24-8)23-17-13(22)4-9(19)5-14(17)26(27)28/h4-7,23H,1-3H3
InChIKeyYXJPLHMEFVNZGL-UHFFFAOYSA-N
XLogP5.24
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.23
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine?
The IUPAC name of N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine (CID 137458710) is N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine is COc1cc(F)c(-c2c(C)nn(C)c2Nc2c(F)cc(Br)cc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine?
The InChIKey is YXJPLHMEFVNZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4O3/c1-8-15(16-11(20)6-10(29-3)7-12(16)21)18(25(2)24-8)23-17-13(22)4-9(19)5-14(17)26(27)28/h4-7,23H,1-3H3.
What are the key properties of N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine?
N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine has a molecular weight of 471.23 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 137458710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).