N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine

C17H12BrF4N3 — CID 66612392

IUPACN-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(Nc2c(F)cc(F)cc2Br)c1-c1c(F)cccc1F
InChIInChI=1S/C17H12BrF4N3/c1-8-14(15-11(20)4-3-5-12(15)21)17(25(2)24-8)23-16-10(18)6-9(19)7-13(16)22/h3-7,23H,1-2H3
InChIKeyVYZCGVAERODZMO-UHFFFAOYSA-N
MW414.20 g/mol
LogP5.46
Rot. Bonds3

About N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine

N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine (PubChem CID 66612392) has the molecular formula C17H12BrF4N3 and a molecular weight of 414.20 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine
PubChem CID66612392
Molecular FormulaC17H12BrF4N3
Molecular Weight414.20 g/mol
Exact Mass413.02
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(Nc2c(F)cc(F)cc2Br)c1-c1c(F)cccc1F
InChIInChI=1S/C17H12BrF4N3/c1-8-14(15-11(20)4-3-5-12(15)21)17(25(2)24-8)23-16-10(18)6-9(19)7-13(16)22/h3-7,23H,1-2H3
InChIKeyVYZCGVAERODZMO-UHFFFAOYSA-N
XLogP5.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.20
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine (CID 66612392) is N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine is Cc1nn(C)c(Nc2c(F)cc(F)cc2Br)c1-c1c(F)cccc1F.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine?
The InChIKey is VYZCGVAERODZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF4N3/c1-8-14(15-11(20)4-3-5-12(15)21)17(25(2)24-8)23-16-10(18)6-9(19)7-13(16)22/h3-7,23H,1-2H3.
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine?
N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine has a molecular weight of 414.20 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-4-(2,6-difluorophenyl)-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 66612392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).