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

C18H13F3N6O6 — CID 19524448

IUPAC2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13F3N6O6/c1-10-16(27(31)32)17(18(19,20)21)24-25(10)9-15(28)23-11-5-12(26(29)30)7-14(6-11)33-13-3-2-4-22-8-13/h2-8H,9H2,1H3,(H,23,28)
InChIKeyPDXKWXKCHDIGJD-UHFFFAOYSA-N
MW466.33 g/mol
LogP3.85
Rot. Bonds7

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

2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19524448) has the molecular formula C18H13F3N6O6 and a molecular weight of 466.33 g/mol. Its IUPAC name is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID19524448
Molecular FormulaC18H13F3N6O6
Molecular Weight466.33 g/mol
Exact Mass466.08
IUPAC Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13F3N6O6/c1-10-16(27(31)32)17(18(19,20)21)24-25(10)9-15(28)23-11-5-12(26(29)30)7-14(6-11)33-13-3-2-4-22-8-13/h2-8H,9H2,1H3,(H,23,28)
InChIKeyPDXKWXKCHDIGJD-UHFFFAOYSA-N
XLogP3.85
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19525665
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
CID 19563740
4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481151
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523703
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19485141
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19520484
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523523
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
CID 19564045
2-(2-methylphenoxy)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 1240406

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19524448) is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is PDXKWXKCHDIGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O6/c1-10-16(27(31)32)17(18(19,20)21)24-25(10)9-15(28)23-11-5-12(26(29)30)7-14(6-11)33-13-3-2-4-22-8-13/h2-8H,9H2,1H3,(H,23,28).
What are the key properties of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 466.33 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19524448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).