N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide

C19H14Cl2F2N4O4 — CID 19516594

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
SMILESCc1cc(C(F)F)n(CC(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14Cl2F2N4O4/c1-10-4-16(19(22)23)26(25-10)9-18(28)24-12-6-13(27(29)30)8-14(7-12)31-17-3-2-11(20)5-15(17)21/h2-8,19H,9H2,1H3,(H,24,28)
InChIKeyYVBZQOQHFJNAMO-UHFFFAOYSA-N
MW471.25 g/mol
LogP5.78
Rot. Bonds7

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide (PubChem CID 19516594) has the molecular formula C19H14Cl2F2N4O4 and a molecular weight of 471.25 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
PubChem CID19516594
Molecular FormulaC19H14Cl2F2N4O4
Molecular Weight471.25 g/mol
Exact Mass470.04
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
SMILESCc1cc(C(F)F)n(CC(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14Cl2F2N4O4/c1-10-4-16(19(22)23)26(25-10)9-18(28)24-12-6-13(27(29)30)8-14(7-12)31-17-3-2-11(20)5-15(17)21/h2-8,19H,9H2,1H3,(H,24,28)
InChIKeyYVBZQOQHFJNAMO-UHFFFAOYSA-N
XLogP5.78
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.25
LogP ≤ 55.78
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

2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19516624
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
CID 19529656
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide
CID 19554204
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19466120
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523523
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19529783
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568284
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19530353
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19564331
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516690
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19525830
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19517507

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide (CID 19516594) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide is Cc1cc(C(F)F)n(CC(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide?
The InChIKey is YVBZQOQHFJNAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F2N4O4/c1-10-4-16(19(22)23)26(25-10)9-18(28)24-12-6-13(27(29)30)8-14(7-12)31-17-3-2-11(20)5-15(17)21/h2-8,19H,9H2,1H3,(H,24,28).
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide has a molecular weight of 471.25 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 19516594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).