dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate

C21H18ClN3O6 — CID 19280144

IUPACdimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccn(COc3ccc(Cl)cc3)n2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18ClN3O6/c1-29-20(27)13-9-14(21(28)30-2)11-16(10-13)23-19(26)18-7-8-25(24-18)12-31-17-5-3-15(22)4-6-17/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyNJARXXWQQRSHCK-UHFFFAOYSA-N
MW443.84 g/mol
LogP3.40
Rot. Bonds7

About dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19280144) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID19280144
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Namedimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccn(COc3ccc(Cl)cc3)n2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18ClN3O6/c1-29-20(27)13-9-14(21(28)30-2)11-16(10-13)23-19(26)18-7-8-25(24-18)12-31-17-5-3-15(22)4-6-17/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyNJARXXWQQRSHCK-UHFFFAOYSA-N
XLogP3.40
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate 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

dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19275813
dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19271311
1-[(4-chlorophenoxy)methyl]-N-(4-chlorophenyl)pyrazole-3-carboxamide
CID 17021150
1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide
CID 19273859
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280381
N-(3,4-dichlorophenyl)-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275845
1-[(4-chlorophenoxy)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 4774579
1-[(4-chlorophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19280166
N-(4-ethylphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269256
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280268
N-(5-chloro-2-hydroxyphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269235

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate (CID 19280144) is dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccn(COc3ccc(Cl)cc3)n2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is NJARXXWQQRSHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-29-20(27)13-9-14(21(28)30-2)11-16(10-13)23-19(26)18-7-8-25(24-18)12-31-17-5-3-15(22)4-6-17/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 443.84 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19280144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).