N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine

C17H13BrClF2N3 — CID 66611991

IUPACN-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(Nc2ccc(F)cc2Br)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C17H13BrClF2N3/c1-9-16(12-5-3-11(21)8-14(12)19)17(24(2)23-9)22-15-6-4-10(20)7-13(15)18/h3-8,22H,1-2H3
InChIKeyBPNKKYDDFRFQEJ-UHFFFAOYSA-N
MW412.67 g/mol
LogP5.83
Rot. Bonds3

About N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine

N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine (PubChem CID 66611991) has the molecular formula C17H13BrClF2N3 and a molecular weight of 412.67 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
PubChem CID66611991
Molecular FormulaC17H13BrClF2N3
Molecular Weight412.67 g/mol
Exact Mass410.99
IUPAC NameN-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(Nc2ccc(F)cc2Br)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C17H13BrClF2N3/c1-9-16(12-5-3-11(21)8-14(12)19)17(24(2)23-9)22-15-6-4-10(20)7-13(15)18/h3-8,22H,1-2H3
InChIKeyBPNKKYDDFRFQEJ-UHFFFAOYSA-N
XLogP5.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 55.83
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-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine (CID 66611991) is N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine is Cc1nn(C)c(Nc2ccc(F)cc2Br)c1-c1ccc(F)cc1Cl.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
The InChIKey is BPNKKYDDFRFQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClF2N3/c1-9-16(12-5-3-11(21)8-14(12)19)17(24(2)23-9)22-15-6-4-10(20)7-13(15)18/h3-8,22H,1-2H3.
What are the key properties of N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
N-(2-bromo-4-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine has a molecular weight of 412.67 g/mol, XLogP of 5.83, 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-fluorophenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 66611991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).