N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine

C18H16BrClFN3 — CID 66612593

IUPACN-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1cccc(Br)c1Nc1c(-c2ccc(F)cc2Cl)c(C)nn1C
InChIInChI=1S/C18H16BrClFN3/c1-10-5-4-6-14(19)17(10)22-18-16(11(2)23-24(18)3)13-8-7-12(21)9-15(13)20/h4-9,22H,1-3H3
InChIKeyVXEODGKFSHXSES-UHFFFAOYSA-N
MW408.70 g/mol
LogP6.00
Rot. Bonds3

About N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine

N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine (PubChem CID 66612593) has the molecular formula C18H16BrClFN3 and a molecular weight of 408.70 g/mol. Its IUPAC name is N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound NameN-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
PubChem CID66612593
Molecular FormulaC18H16BrClFN3
Molecular Weight408.70 g/mol
Exact Mass407.02
IUPAC NameN-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1cccc(Br)c1Nc1c(-c2ccc(F)cc2Cl)c(C)nn1C
InChIInChI=1S/C18H16BrClFN3/c1-10-5-4-6-14(19)17(10)22-18-16(11(2)23-24(18)3)13-8-7-12(21)9-15(13)20/h4-9,22H,1-3H3
InChIKeyVXEODGKFSHXSES-UHFFFAOYSA-N
XLogP6.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
The IUPAC name of N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine (CID 66612593) is N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine is Cc1cccc(Br)c1Nc1c(-c2ccc(F)cc2Cl)c(C)nn1C.
What is the InChIKey of N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
The InChIKey is VXEODGKFSHXSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClFN3/c1-10-5-4-6-14(19)17(10)22-18-16(11(2)23-24(18)3)13-8-7-12(21)9-15(13)20/h4-9,22H,1-3H3.
What are the key properties of N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine has a molecular weight of 408.70 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 66612593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).