2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C18H14BrF2N5O4 — CID 19520182

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c(Br)c(C(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H14BrF2N5O4/c1-10-16(19)17(18(20)21)24-25(10)9-15(27)23-11-5-12(26(28)29)7-14(6-11)30-13-3-2-4-22-8-13/h2-8,18H,9H2,1H3,(H,23,27)
InChIKeyMUXGNPIBJPCEPT-UHFFFAOYSA-N
MW482.24 g/mol
LogP4.63
Rot. Bonds7

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19520182) has the molecular formula C18H14BrF2N5O4 and a molecular weight of 482.24 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID19520182
Molecular FormulaC18H14BrF2N5O4
Molecular Weight482.24 g/mol
Exact Mass481.02
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c(Br)c(C(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H14BrF2N5O4/c1-10-16(19)17(18(20)21)24-25(10)9-15(27)23-11-5-12(26(28)29)7-14(6-11)30-13-3-2-4-22-8-13/h2-8,18H,9H2,1H3,(H,23,27)
InChIKeyMUXGNPIBJPCEPT-UHFFFAOYSA-N
XLogP4.63
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.24
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19520182) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1c(Br)c(C(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is MUXGNPIBJPCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N5O4/c1-10-16(19)17(18(20)21)24-25(10)9-15(27)23-11-5-12(26(28)29)7-14(6-11)30-13-3-2-4-22-8-13/h2-8,18H,9H2,1H3,(H,23,27).
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 482.24 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19520182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).