dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C19H14ClIN2O4 — CID 169389766

IUPACdimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(Cl)c2I)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H14ClIN2O4/c1-26-18(24)14-16(12-9-6-10-13(20)15(12)21)22-23(17(14)19(25)27-2)11-7-4-3-5-8-11/h3-10H,1-2H3
InChIKeyGMQDRIMZAMXGBS-UHFFFAOYSA-N
MW496.69 g/mol
LogP4.37
Rot. Bonds4

About dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389766) has the molecular formula C19H14ClIN2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389766
Molecular FormulaC19H14ClIN2O4
Molecular Weight496.69 g/mol
Exact Mass495.97
IUPAC Namedimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(Cl)c2I)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H14ClIN2O4/c1-26-18(24)14-16(12-9-6-10-13(20)15(12)21)22-23(17(14)19(25)27-2)11-7-4-3-5-8-11/h3-10H,1-2H3
InChIKeyGMQDRIMZAMXGBS-UHFFFAOYSA-N
XLogP4.37
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389057
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527
dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387636
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388413

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389766) is dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(Cl)c2I)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is GMQDRIMZAMXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClIN2O4/c1-26-18(24)14-16(12-9-6-10-13(20)15(12)21)22-23(17(14)19(25)27-2)11-7-4-3-5-8-11/h3-10H,1-2H3.
What are the key properties of dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 496.69 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).