1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate

C74H78BrCl5N10O16 — CID 157176882

IUPAC1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)c(C)c2)n(C(=O)OC(C)(C)C)n1.CCOC(=O)c1cc(-c2ccc(Cl)c(C)c2)n[nH]1.CCOC(=O)c1cc(-c2ccc(Cl)c(CBr)c2)n(C(=O)OC(C)(C)C)n1.COCc1cc(-c2cc(C(=O)O)[nH]n2)ccc1Cl.COCc1cc(-c2cc(C(=O)OC)[nH]n2)ccc1Cl
InChIInChI=1S/C18H20BrClN2O4.C18H21ClN2O4.C13H13ClN2O3.C13H13ClN2O2.C12H11ClN2O3/c1-5-25-16(23)14-9-15(11-6-7-13(20)12(8-11)10-19)22(21-14)17(24)26-18(2,3)4;1-6-24-16(22)14-10-15(12-7-8-13(19)11(2)9-12)21(20-14)17(23)25-18(3,4)5;1-18-7-9-5-8(3-4-10(9)14)11-6-12(16-15-11)13(17)19-2;1-3-18-13(17)12-7-11(15-16-12)9-4-5-10(14)8(2)6-9;1-18-6-8-4-7(2-3-9(8)13)10-5-11(12(16)17)15-14-10/h6-9H,5,10H2,1-4H3;7-10H,6H2,1-5H3;3-6H,7H2,1-2H3,(H,15,16);4-7H,3H2,1-2H3,(H,15,16);2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyAOCPHEPNHZFMFC-UHFFFAOYSA-N
MW1620.66 g/mol
LogP17.98
Rot. Bonds18

About 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate

1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 157176882) has the molecular formula C74H78BrCl5N10O16 and a molecular weight of 1620.66 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate
PubChem CID157176882
Molecular FormulaC74H78BrCl5N10O16
Molecular Weight1620.66 g/mol
Exact Mass1616.32
IUPAC Name1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)c(C)c2)n(C(=O)OC(C)(C)C)n1.CCOC(=O)c1cc(-c2ccc(Cl)c(C)c2)n[nH]1.CCOC(=O)c1cc(-c2ccc(Cl)c(CBr)c2)n(C(=O)OC(C)(C)C)n1.COCc1cc(-c2cc(C(=O)O)[nH]n2)ccc1Cl.COCc1cc(-c2cc(C(=O)OC)[nH]n2)ccc1Cl
InChIInChI=1S/C18H20BrClN2O4.C18H21ClN2O4.C13H13ClN2O3.C13H13ClN2O2.C12H11ClN2O3/c1-5-25-16(23)14-9-15(11-6-7-13(20)12(8-11)10-19)22(21-14)17(24)26-18(2,3)4;1-6-24-16(22)14-10-15(12-7-8-13(19)11(2)9-12)21(20-14)17(23)25-18(3,4)5;1-18-7-9-5-8(3-4-10(9)14)11-6-12(16-15-11)13(17)19-2;1-3-18-13(17)12-7-11(15-16-12)9-4-5-10(14)8(2)6-9;1-18-6-8-4-7(2-3-9(8)13)10-5-11(12(16)17)15-14-10/h6-9H,5,10H2,1-4H3;7-10H,6H2,1-5H3;3-6H,7H2,1-2H3,(H,15,16);4-7H,3H2,1-2H3,(H,15,16);2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyAOCPHEPNHZFMFC-UHFFFAOYSA-N
XLogP17.98
TPSA335.24 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.66
LogP ≤ 517.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate (CID 157176882) is 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)c(C)c2)n(C(=O)OC(C)(C)C)n1.CCOC(=O)c1cc(-c2ccc(Cl)c(C)c2)n[nH]1.CCOC(=O)c1cc(-c2ccc(Cl)c(CBr)c2)n(C(=O)OC(C)(C)C)n1.COCc1cc(-c2cc(C(=O)O)[nH]n2)ccc1Cl.COCc1cc(-c2cc(C(=O)OC)[nH]n2)ccc1Cl.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is AOCPHEPNHZFMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2O4.C18H21ClN2O4.C13H13ClN2O3.C13H13ClN2O2.C12H11ClN2O3/c1-5-25-16(23)14-9-15(11-6-7-13(20)12(8-11)10-19)22(21-14)17(24)26-18(2,3)4;1-6-24-16(22)14-10-15(12-7-8-13(19)11(2)9-12)21(20-14)17(23)25-18(3,4)5;1-18-7-9-5-8(3-4-10(9)14)11-6-12(16-15-11)13(17)19-2;1-3-18-13(17)12-7-11(15-16-12)9-4-5-10(14)8(2)6-9;1-18-6-8-4-7(2-3-9(8)13)10-5-11(12(16)17)15-14-10/h6-9H,5,10H2,1-4H3;7-10H,6H2,1-5H3;3-6H,7H2,1-2H3,(H,15,16);4-7H,3H2,1-2H3,(H,15,16);2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate?
1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 1620.66 g/mol, XLogP of 17.98, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 5-[3-(bromomethyl)-4-chlorophenyl]pyrazole-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 5-(4-chloro-3-methylphenyl)pyrazole-1,3-dicarboxylate;3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate;methyl 3-[4-chloro-3-(methoxymethyl)phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 157176882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).