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

C20H18Cl2N4O4 — CID 19534140

IUPACN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)n2cc(Cl)c(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18Cl2N4O4/c1-11-6-14(21)4-5-19(11)30-17-8-15(7-16(9-17)26(28)29)23-20(27)13(3)25-10-18(22)12(2)24-25/h4-10,13H,1-3H3,(H,23,27)
InChIKeyWCUCECMTIOVJCL-UHFFFAOYSA-N
MW449.29 g/mol
LogP5.71
Rot. Bonds6

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

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide (PubChem CID 19534140) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
PubChem CID19534140
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC NameN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)n2cc(Cl)c(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18Cl2N4O4/c1-11-6-14(21)4-5-19(11)30-17-8-15(7-16(9-17)26(28)29)23-20(27)13(3)25-10-18(22)12(2)24-25/h4-10,13H,1-3H3,(H,23,27)
InChIKeyWCUCECMTIOVJCL-UHFFFAOYSA-N
XLogP5.71
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 55.71
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

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538951
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19535905
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537287
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566599
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539679
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
CID 19262911
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
CID 19533416
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-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500742
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19564331

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide (CID 19534140) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)n2cc(Cl)c(C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide?
The InChIKey is WCUCECMTIOVJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-11-6-14(21)4-5-19(11)30-17-8-15(7-16(9-17)26(28)29)23-20(27)13(3)25-10-18(22)12(2)24-25/h4-10,13H,1-3H3,(H,23,27).
What are the key properties of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide?
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide has a molecular weight of 449.29 g/mol, XLogP of 5.71, 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-3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19534140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).