2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C18H13BrF3N5O4 — CID 2860824

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13BrF3N5O4/c1-10-16(19)17(18(20,21)22)25-26(10)9-15(28)24-11-5-12(27(29)30)7-14(6-11)31-13-3-2-4-23-8-13/h2-8H,9H2,1H3,(H,24,28)
InChIKeyRXBYPWMSAJOBFT-UHFFFAOYSA-N
MW500.23 g/mol
LogP4.71
Rot. Bonds6

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 2860824) has the molecular formula C18H13BrF3N5O4 and a molecular weight of 500.23 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID2860824
Molecular FormulaC18H13BrF3N5O4
Molecular Weight500.23 g/mol
Exact Mass499.01
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13BrF3N5O4/c1-10-16(19)17(18(20,21)22)25-26(10)9-15(28)24-11-5-12(27(29)30)7-14(6-11)31-13-3-2-4-23-8-13/h2-8H,9H2,1H3,(H,24,28)
InChIKeyRXBYPWMSAJOBFT-UHFFFAOYSA-N
XLogP4.71
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.23
LogP ≤ 54.71
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-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 2860824) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is RXBYPWMSAJOBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N5O4/c1-10-16(19)17(18(20,21)22)25-26(10)9-15(28)24-11-5-12(27(29)30)7-14(6-11)31-13-3-2-4-23-8-13/h2-8H,9H2,1H3,(H,24,28).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 500.23 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 2860824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).