ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate

C20H18Cl2N2O2 — CID 91872719

IUPACethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O2/c1-3-26-20(25)19-11-18(14-6-4-13(2)5-7-14)23-24(19)12-15-8-9-16(21)10-17(15)22/h4-11H,3,12H2,1-2H3
InChIKeyDXMNMMOTFBUVOS-UHFFFAOYSA-N
MW389.28 g/mol
LogP5.39
Rot. Bonds5

About ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate

ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate (PubChem CID 91872719) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
PubChem CID91872719
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Nameethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O2/c1-3-26-20(25)19-11-18(14-6-4-13(2)5-7-14)23-24(19)12-15-8-9-16(21)10-17(15)22/h4-11H,3,12H2,1-2H3
InChIKeyDXMNMMOTFBUVOS-UHFFFAOYSA-N
XLogP5.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate (CID 91872719) is ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate?
The InChIKey is DXMNMMOTFBUVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c1-3-26-20(25)19-11-18(14-6-4-13(2)5-7-14)23-24(19)12-15-8-9-16(21)10-17(15)22/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate?
ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate has a molecular weight of 389.28 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 91872719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).