dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate

C20H16ClN3O5 — CID 45030421

IUPACdimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)c1
InChIInChI=1S/C20H16ClN3O5/c1-28-19(26)12-5-8-14(20(27)29-2)16(9-12)22-18(25)17-10-15(23-24-17)11-3-6-13(21)7-4-11/h3-10H,1-2H3,(H,22,25)(H,23,24)
InChIKeySJJFDQCRBKQQGE-UHFFFAOYSA-N
MW413.82 g/mol
LogP3.56
Rot. Bonds5

About dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 45030421) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID45030421
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Namedimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)c1
InChIInChI=1S/C20H16ClN3O5/c1-28-19(26)12-5-8-14(20(27)29-2)16(9-12)22-18(25)17-10-15(23-24-17)11-3-6-13(21)7-4-11/h3-10H,1-2H3,(H,22,25)(H,23,24)
InChIKeySJJFDQCRBKQQGE-UHFFFAOYSA-N
XLogP3.56
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 51047543
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
methyl 2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 45030489
methyl 3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 142411116
3-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19509351
3-(4-chlorophenyl)-N-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 45030405
3-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 19509413
N-(2-aminophenyl)-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 90908320
(4-chlorophenyl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 12544472
N-(3-carbamoyl-2-methylphenyl)-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 34577805
N-(2-benzoyl-4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508722
dimethyl 2-(1H-pyrrole-3-carbonylamino)benzene-1,4-dicarboxylate
CID 110691213

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate (CID 45030421) is dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)c1.
What is the InChIKey of dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is SJJFDQCRBKQQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-28-19(26)12-5-8-14(20(27)29-2)16(9-12)22-18(25)17-10-15(23-24-17)11-3-6-13(21)7-4-11/h3-10H,1-2H3,(H,22,25)(H,23,24).
What are the key properties of dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 413.82 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 45030421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).