methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate

C16H16Cl2N2O3 — CID 101095715

IUPACmethyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
SMILESCOC(=O)C1=CC(c2ccc(Cl)cc2Cl)N2N1C(=O)CC2(C)C
InChIInChI=1S/C16H16Cl2N2O3/c1-16(2)8-14(21)19-13(15(22)23-3)7-12(20(16)19)10-5-4-9(17)6-11(10)18/h4-7,12H,8H2,1-3H3
InChIKeyPDCUGKNSMOGCNS-UHFFFAOYSA-N
MW355.22 g/mol
LogP3.33
Rot. Bonds2

About methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate

methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate (PubChem CID 101095715) has the molecular formula C16H16Cl2N2O3 and a molecular weight of 355.22 g/mol. Its IUPAC name is methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
PubChem CID101095715
Molecular FormulaC16H16Cl2N2O3
Molecular Weight355.22 g/mol
Exact Mass354.05
IUPAC Namemethyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
SMILESCOC(=O)C1=CC(c2ccc(Cl)cc2Cl)N2N1C(=O)CC2(C)C
InChIInChI=1S/C16H16Cl2N2O3/c1-16(2)8-14(21)19-13(15(22)23-3)7-12(20(16)19)10-5-4-9(17)6-11(10)18/h4-7,12H,8H2,1-3H3
InChIKeyPDCUGKNSMOGCNS-UHFFFAOYSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate with MolForge

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Related Compounds

Dimethyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505764
Dimethyl 5-(2,6-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505765
Methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095706
methyl 1-(2,4-dichlorobenzyl)-3-hydroxy-1H-pyrazole-5-carboxylate
CID 57438563

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
The IUPAC name of methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate (CID 101095715) is methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate.
What is the SMILES notation for methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
The canonical SMILES for methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate is COC(=O)C1=CC(c2ccc(Cl)cc2Cl)N2N1C(=O)CC2(C)C.
What is the InChIKey of methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
The InChIKey is PDCUGKNSMOGCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3/c1-16(2)8-14(21)19-13(15(22)23-3)7-12(20(16)19)10-5-4-9(17)6-11(10)18/h4-7,12H,8H2,1-3H3.
What are the key properties of methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate?
methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate has a molecular weight of 355.22 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate is sourced from PubChem (CID 101095715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).