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

C20H16F3N5O7 — CID 19524316

IUPACN-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1ccc(Oc2cc(NC(=O)Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16F3N5O7/c1-11-18(28(32)33)19(20(21,22)23)25-26(11)10-17(29)24-12-7-13(27(30)31)9-16(8-12)35-15-5-3-14(34-2)4-6-15/h3-9H,10H2,1-2H3,(H,24,29)
InChIKeyDMVLPCLQWSFWHH-UHFFFAOYSA-N
MW495.37 g/mol
LogP4.47
Rot. Bonds8

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

N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19524316) has the molecular formula C20H16F3N5O7 and a molecular weight of 495.37 g/mol. Its IUPAC name is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19524316
Molecular FormulaC20H16F3N5O7
Molecular Weight495.37 g/mol
Exact Mass495.10
IUPAC NameN-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1ccc(Oc2cc(NC(=O)Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16F3N5O7/c1-11-18(28(32)33)19(20(21,22)23)25-26(11)10-17(29)24-12-7-13(27(30)31)9-16(8-12)35-15-5-3-14(34-2)4-6-15/h3-9H,10H2,1-2H3,(H,24,29)
InChIKeyDMVLPCLQWSFWHH-UHFFFAOYSA-N
XLogP4.47
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 54.47
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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19524448
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523706
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19525830
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19520052
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19517507
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523523
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19525531
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502619
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523703

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19524316) is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is COc1ccc(Oc2cc(NC(=O)Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is DMVLPCLQWSFWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O7/c1-11-18(28(32)33)19(20(21,22)23)25-26(11)10-17(29)24-12-7-13(27(30)31)9-16(8-12)35-15-5-3-14(34-2)4-6-15/h3-9H,10H2,1-2H3,(H,24,29).
What are the key properties of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 495.37 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19524316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).