dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate

C14H12Cl2N2O4 — CID 2231292

IUPACdimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H12Cl2N2O4/c1-21-13(19)11-6-12(14(20)22-2)18(17-11)7-8-3-4-9(15)5-10(8)16/h3-6H,7H2,1-2H3
InChIKeyKEVRYSBFLOWPMO-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.81
Rot. Bonds4

About dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate

dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate (PubChem CID 2231292) has the molecular formula C14H12Cl2N2O4 and a molecular weight of 343.17 g/mol. Its IUPAC name is dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate
PubChem CID2231292
Molecular FormulaC14H12Cl2N2O4
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Namedimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H12Cl2N2O4/c1-21-13(19)11-6-12(14(20)22-2)18(17-11)7-8-3-4-9(15)5-10(8)16/h3-6H,7H2,1-2H3
InChIKeyKEVRYSBFLOWPMO-UHFFFAOYSA-N
XLogP2.81
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1-[(4-chlorophenyl)carbonyl]pyrazole-5-carboxylate
CID 674593
methyl 1-(2-chlorobenzyl)-1H-pyrazole-3-carboxylate
CID 5295704
ethyl 3-{[(2,4-dichlorobenzyl)amino]carbonyl}-1-methyl-1H-pyrazole-5-carboxylate
CID 998875
2-(4-chlorophenyl)-2-oxoethyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 2810161
1-[(2,4-Dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazole-5-carboxylic acid
CID 2735666
Ethyl 1-(4-chlorobenzyl)-3-methyl-1H-pyrazole-5-carboxylate
CID 2746532
1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic Acid
CID 1249318
Methyl 5-(2-chlorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475684
methyl 5-chloro-4-({[(2,4-dichlorobenzyl)oxy]imino}methyl)-1-phenyl-1H-pyrazole-3-carboxylate
CID 9626211
1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic Acid
CID 2988840
Methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate
CID 660583
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate (CID 2231292) is dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The InChIKey is KEVRYSBFLOWPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4/c1-21-13(19)11-6-12(14(20)22-2)18(17-11)7-8-3-4-9(15)5-10(8)16/h3-6H,7H2,1-2H3.
What are the key properties of dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate?
dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate has a molecular weight of 343.17 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 2231292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).