ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate

C20H16Cl2N4O6 — CID 19267089

IUPACethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)nn1C
InChIInChI=1S/C20H16Cl2N4O6/c1-3-31-20(28)17-10-16(24-25(17)2)19(27)23-12-7-13(26(29)30)9-14(8-12)32-18-5-4-11(21)6-15(18)22/h4-10H,3H2,1-2H3,(H,23,27)
InChIKeyUEDPRLTWLCXTJG-UHFFFAOYSA-N
MW479.28 g/mol
LogP4.86
Rot. Bonds7

About ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 19267089) has the molecular formula C20H16Cl2N4O6 and a molecular weight of 479.28 g/mol. Its IUPAC name is ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID19267089
Molecular FormulaC20H16Cl2N4O6
Molecular Weight479.28 g/mol
Exact Mass478.04
IUPAC Nameethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)nn1C
InChIInChI=1S/C20H16Cl2N4O6/c1-3-31-20(28)17-10-16(24-25(17)2)19(27)23-12-7-13(26(29)30)9-14(8-12)32-18-5-4-11(21)6-15(18)22/h4-10H,3H2,1-2H3,(H,23,27)
InChIKeyUEDPRLTWLCXTJG-UHFFFAOYSA-N
XLogP4.86
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 54.86
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'}

Analyze ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477603
3-[3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506584
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
ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267039
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516594
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511015
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
CID 19529656
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568284
1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19279666
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19564331
3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
CID 80869013

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate (CID 19267089) is ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)nn1C.
What is the InChIKey of ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is UEDPRLTWLCXTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O6/c1-3-31-20(28)17-10-16(24-25(17)2)19(27)23-12-7-13(26(29)30)9-14(8-12)32-18-5-4-11(21)6-15(18)22/h4-10H,3H2,1-2H3,(H,23,27).
What are the key properties of ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 479.28 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19267089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).