ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H19Cl2N3O4S — CID 19270195

IUPACethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)sc(C)c1C
InChIInChI=1S/C20H19Cl2N3O4S/c1-4-28-20(27)17-11(2)12(3)30-19(17)23-18(26)15-7-8-25(24-15)10-29-16-6-5-13(21)9-14(16)22/h5-9H,4,10H2,1-3H3,(H,23,26)
InChIKeyHOKIHPQZYSZCTH-UHFFFAOYSA-N
MW468.36 g/mol
LogP5.33
Rot. Bonds7

About ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19270195) has the molecular formula C20H19Cl2N3O4S and a molecular weight of 468.36 g/mol. Its IUPAC name is ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19270195
Molecular FormulaC20H19Cl2N3O4S
Molecular Weight468.36 g/mol
Exact Mass467.05
IUPAC Nameethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)sc(C)c1C
InChIInChI=1S/C20H19Cl2N3O4S/c1-4-28-20(27)17-11(2)12(3)30-19(17)23-18(26)15-7-8-25(24-15)10-29-16-6-5-13(21)9-14(16)22/h5-9H,4,10H2,1-3H3,(H,23,26)
InChIKeyHOKIHPQZYSZCTH-UHFFFAOYSA-N
XLogP5.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-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

ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19276189
ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19271096
ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19277112
ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19273411
propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19274709
1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19270375
N-(5-chloro-2-methylphenyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270117
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848
propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19274411
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
propyl 5-carbamoyl-2-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19275578
2-O-ethyl 4-O-methyl 5-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19276159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 19270195) is ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HOKIHPQZYSZCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S/c1-4-28-20(27)17-11(2)12(3)30-19(17)23-18(26)15-7-8-25(24-15)10-29-16-6-5-13(21)9-14(16)22/h5-9H,4,10H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 468.36 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19270195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).