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

C20H15Cl2F3N4O4 — CID 19523523

IUPACN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H15Cl2F3N4O4/c1-10-5-12(21)3-4-16(10)33-15-7-13(6-14(8-15)29(31)32)26-17(30)9-28-11(2)18(22)19(27-28)20(23,24)25/h3-8H,9H2,1-2H3,(H,26,30)
InChIKeyAZZRMAYZJIJRTC-UHFFFAOYSA-N
MW503.26 g/mol
LogP6.16
Rot. Bonds6

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

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19523523) has the molecular formula C20H15Cl2F3N4O4 and a molecular weight of 503.26 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19523523
Molecular FormulaC20H15Cl2F3N4O4
Molecular Weight503.26 g/mol
Exact Mass502.04
IUPAC NameN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H15Cl2F3N4O4/c1-10-5-12(21)3-4-16(10)33-15-7-13(6-14(8-15)29(31)32)26-17(30)9-28-11(2)18(22)19(27-28)20(23,24)25/h3-8H,9H2,1-2H3,(H,26,30)
InChIKeyAZZRMAYZJIJRTC-UHFFFAOYSA-N
XLogP6.16
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.26
LogP ≤ 56.16
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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide
CID 19554204
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19529783
4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481737
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
CID 19529656
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19564043
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516594
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566599
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19524448

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19523523) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is AZZRMAYZJIJRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O4/c1-10-5-12(21)3-4-16(10)33-15-7-13(6-14(8-15)29(31)32)26-17(30)9-28-11(2)18(22)19(27-28)20(23,24)25/h3-8H,9H2,1-2H3,(H,26,30).
What are the key properties of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 503.26 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19523523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).