2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide

C19H18F3N5O3 — CID 19524369

IUPAC2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NC(C)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C19H18F3N5O3/c1-12(14-5-7-15(8-6-14)25-9-3-4-10-25)23-16(28)11-26-13(2)17(27(29)30)18(24-26)19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyOPCSUAVPPUALPY-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.79
Rot. Bonds6

About 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide

2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide (PubChem CID 19524369) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
PubChem CID19524369
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NC(C)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C19H18F3N5O3/c1-12(14-5-7-15(8-6-14)25-9-3-4-10-25)23-16(28)11-26-13(2)17(27(29)30)18(24-26)19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyOPCSUAVPPUALPY-UHFFFAOYSA-N
XLogP3.79
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.79
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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Related Compounds

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
CID 19550307
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-phenylpropyl)acetamide
CID 19524283
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19523453
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
CID 19554250
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
N-(2,6-dichlorophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524213
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1080175
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19524403
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41041009
N-(2-cyanophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524355
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19521089
N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
CID 45153639

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide (CID 19524369) is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NC(C)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide?
The InChIKey is OPCSUAVPPUALPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-12(14-5-7-15(8-6-14)25-9-3-4-10-25)23-16(28)11-26-13(2)17(27(29)30)18(24-26)19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,28).
What are the key properties of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide?
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide has a molecular weight of 421.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 19524369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).