N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

C20H18ClN5O6 — CID 19538951

IUPACN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)n2nc([N+](=O)[O-])cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClN5O6/c1-11-6-14(21)4-5-18(11)32-17-9-15(8-16(10-17)25(28)29)22-20(27)13(3)24-12(2)7-19(23-24)26(30)31/h4-10,13H,1-3H3,(H,22,27)
InChIKeyHHWMBPGIVAOMFL-UHFFFAOYSA-N
MW459.85 g/mol
LogP4.96
Rot. Bonds7

About N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19538951) has the molecular formula C20H18ClN5O6 and a molecular weight of 459.85 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19538951
Molecular FormulaC20H18ClN5O6
Molecular Weight459.85 g/mol
Exact Mass459.09
IUPAC NameN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)n2nc([N+](=O)[O-])cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClN5O6/c1-11-6-14(21)4-5-18(11)32-17-9-15(8-16(10-17)25(28)29)22-20(27)13(3)24-12(2)7-19(23-24)26(30)31/h4-10,13H,1-3H3,(H,22,27)
InChIKeyHHWMBPGIVAOMFL-UHFFFAOYSA-N
XLogP4.96
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19535905
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19534140
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537287
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539427
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568284
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566599
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19535784
N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538750
4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
CID 19262911
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19529783
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
CID 19531909
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19538951) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)n2nc([N+](=O)[O-])cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is HHWMBPGIVAOMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O6/c1-11-6-14(21)4-5-18(11)32-17-9-15(8-16(10-17)25(28)29)22-20(27)13(3)24-12(2)7-19(23-24)26(30)31/h4-10,13H,1-3H3,(H,22,27).
What are the key properties of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 459.85 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19538951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).