N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C18H15BrFN3O2 — CID 59383941

IUPACN-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Br)cc2F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15BrFN3O2/c1-11-16(17(24)21-15-9-8-12(19)10-14(15)20)18(25)23(22(11)2)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,21,24)
InChIKeyUORNOBXGPBPIHL-UHFFFAOYSA-N
MW404.24 g/mol
LogP3.64
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 59383941) has the molecular formula C18H15BrFN3O2 and a molecular weight of 404.24 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID59383941
Molecular FormulaC18H15BrFN3O2
Molecular Weight404.24 g/mol
Exact Mass403.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Br)cc2F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15BrFN3O2/c1-11-16(17(24)21-15-9-8-12(19)10-14(15)20)18(25)23(22(11)2)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,21,24)
InChIKeyUORNOBXGPBPIHL-UHFFFAOYSA-N
XLogP3.64
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 59383941) is N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Br)cc2F)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is UORNOBXGPBPIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O2/c1-11-16(17(24)21-15-9-8-12(19)10-14(15)20)18(25)23(22(11)2)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,21,24).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 404.24 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 59383941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).