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

C22H20ClN3O6 — CID 19271311

IUPACdimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccn(COc3ccc(Cl)c(C)c3)n2)cc(C(=O)OC)c1
InChIInChI=1S/C22H20ClN3O6/c1-13-8-17(4-5-18(13)23)32-12-26-7-6-19(25-26)20(27)24-16-10-14(21(28)30-2)9-15(11-16)22(29)31-3/h4-11H,12H2,1-3H3,(H,24,27)
InChIKeyZKIAPRQLRPGTOJ-UHFFFAOYSA-N
MW457.87 g/mol
LogP3.71
Rot. Bonds7

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

dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19271311) has the molecular formula C22H20ClN3O6 and a molecular weight of 457.87 g/mol. Its IUPAC name is dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID19271311
Molecular FormulaC22H20ClN3O6
Molecular Weight457.87 g/mol
Exact Mass457.10
IUPAC Namedimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccn(COc3ccc(Cl)c(C)c3)n2)cc(C(=O)OC)c1
InChIInChI=1S/C22H20ClN3O6/c1-13-8-17(4-5-18(13)23)32-12-26-7-6-19(25-26)20(27)24-16-10-14(21(28)30-2)9-15(11-16)22(29)31-3/h4-11H,12H2,1-3H3,(H,24,27)
InChIKeyZKIAPRQLRPGTOJ-UHFFFAOYSA-N
XLogP3.71
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19280144
dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19275813
1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19271313
1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide
CID 17021937
1-[(4-chloro-3-methylphenoxy)methyl]-N-cyclopropylpyrazole-3-carboxamide
CID 19271346
1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19396452
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19404050
1-[(4-chloro-3-methylphenoxy)methyl]-N-[2-(diethylamino)ethyl]pyrazole-3-carboxamide
CID 19274319
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271444
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271404
1-[(4-chloro-3-methylphenoxy)methyl]-N-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 4865245
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19275265

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate (CID 19271311) is dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccn(COc3ccc(Cl)c(C)c3)n2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ZKIAPRQLRPGTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6/c1-13-8-17(4-5-18(13)23)32-12-26-7-6-19(25-26)20(27)24-16-10-14(21(28)30-2)9-15(11-16)22(29)31-3/h4-11H,12H2,1-3H3,(H,24,27).
What are the key properties of dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 457.87 g/mol, XLogP of 3.71, 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-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19271311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).