1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate

C24H21Cl4N3O4 — CID 157076357

IUPAC1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccc(Cl)cc2Cl)n1.O=C(O)C1=CN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C12H10Cl2N2O2.C12H11Cl2NO2/c1-18-12(17)11-4-5-16(15-11)7-8-2-3-9(13)6-10(8)14;13-10-2-1-8(11(14)5-10)6-15-4-3-9(7-15)12(16)17/h2-6H,7H2,1H3;1-2,5,7H,3-4,6H2,(H,16,17)
InChIKeyADABIXFTXYJMNM-UHFFFAOYSA-N
MW557.26 g/mol
LogP6.19
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate

1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 157076357) has the molecular formula C24H21Cl4N3O4 and a molecular weight of 557.26 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID157076357
Molecular FormulaC24H21Cl4N3O4
Molecular Weight557.26 g/mol
Exact Mass555.03
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccc(Cl)cc2Cl)n1.O=C(O)C1=CN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C12H10Cl2N2O2.C12H11Cl2NO2/c1-18-12(17)11-4-5-16(15-11)7-8-2-3-9(13)6-10(8)14;13-10-2-1-8(11(14)5-10)6-15-4-3-9(7-15)12(16)17/h2-6H,7H2,1H3;1-2,5,7H,3-4,6H2,(H,16,17)
InChIKeyADABIXFTXYJMNM-UHFFFAOYSA-N
XLogP6.19
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.26
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate (CID 157076357) is 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(Cc2ccc(Cl)cc2Cl)n1.O=C(O)C1=CN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is ADABIXFTXYJMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2.C12H11Cl2NO2/c1-18-12(17)11-4-5-16(15-11)7-8-2-3-9(13)6-10(8)14;13-10-2-1-8(11(14)5-10)6-15-4-3-9(7-15)12(16)17/h2-6H,7H2,1H3;1-2,5,7H,3-4,6H2,(H,16,17).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate?
1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 557.26 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydropyrrole-4-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 157076357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).