4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

C18H12BrF3N4O4 — CID 22019201

IUPAC4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H12BrF3N4O4/c1-25-17(26(28)29)14(19)15(24-25)16(27)23-11-5-7-12(8-6-11)30-13-4-2-3-10(9-13)18(20,21)22/h2-9H,1H3,(H,23,27)
InChIKeyXTOXDGJLROIMTP-UHFFFAOYSA-N
MW485.22 g/mol
LogP5.15
Rot. Bonds5

About 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide

4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (PubChem CID 22019201) has the molecular formula C18H12BrF3N4O4 and a molecular weight of 485.22 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
PubChem CID22019201
Molecular FormulaC18H12BrF3N4O4
Molecular Weight485.22 g/mol
Exact Mass484.00
IUPAC Name4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H12BrF3N4O4/c1-25-17(26(28)29)14(19)15(24-25)16(27)23-11-5-7-12(8-6-11)30-13-4-2-3-10(9-13)18(20,21)22/h2-9H,1H3,(H,23,27)
InChIKeyXTOXDGJLROIMTP-UHFFFAOYSA-N
XLogP5.15
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.22
LogP ≤ 55.15
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 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide (CID 22019201) is 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
The InChIKey is XTOXDGJLROIMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N4O4/c1-25-17(26(28)29)14(19)15(24-25)16(27)23-11-5-7-12(8-6-11)30-13-4-2-3-10(9-13)18(20,21)22/h2-9H,1H3,(H,23,27).
What are the key properties of 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide?
4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide has a molecular weight of 485.22 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 22019201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).