dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C25H20ClN3O4 — CID 169389882

IUPACdimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(-c3ccc(CCl)cn3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H20ClN3O4/c1-32-24(30)21-22(28-29(23(21)25(31)33-2)19-6-4-3-5-7-19)18-11-9-17(10-12-18)20-13-8-16(14-26)15-27-20/h3-13,15H,14H2,1-2H3
InChIKeyNAWGBVQGRTTWKR-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.91
Rot. Bonds6

About dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389882) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389882
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Namedimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(-c3ccc(CCl)cn3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H20ClN3O4/c1-32-24(30)21-22(28-29(23(21)25(31)33-2)19-6-4-3-5-7-19)18-11-9-17(10-12-18)20-13-8-16(14-26)15-27-20/h3-13,15H,14H2,1-2H3
InChIKeyNAWGBVQGRTTWKR-UHFFFAOYSA-N
XLogP4.91
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-[4-(cyclopropylmethoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388048
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[4-[(3-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387913
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591
dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389234
dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387768

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389882) is dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(-c3ccc(CCl)cn3)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is NAWGBVQGRTTWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-32-24(30)21-22(28-29(23(21)25(31)33-2)19-6-4-3-5-7-19)18-11-9-17(10-12-18)20-13-8-16(14-26)15-27-20/h3-13,15H,14H2,1-2H3.
What are the key properties of dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 461.91 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).