ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate

C19H18Cl2N2O2 — CID 21459719

IUPACethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(c2ccccc2)C1
InChIInChI=1S/C19H18Cl2N2O2/c1-3-25-18(24)16-12-19(2,13-7-5-4-6-8-13)23(22-16)17-10-9-14(20)11-15(17)21/h4-11H,3,12H2,1-2H3
InChIKeyOCYRLRHIWASIIE-UHFFFAOYSA-N
MW377.27 g/mol
LogP5.04
Rot. Bonds4

About ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate

ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate (PubChem CID 21459719) has the molecular formula C19H18Cl2N2O2 and a molecular weight of 377.27 g/mol. Its IUPAC name is ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate
PubChem CID21459719
Molecular FormulaC19H18Cl2N2O2
Molecular Weight377.27 g/mol
Exact Mass376.07
IUPAC Nameethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(c2ccccc2)C1
InChIInChI=1S/C19H18Cl2N2O2/c1-3-25-18(24)16-12-19(2,13-7-5-4-6-8-13)23(22-16)17-10-9-14(20)11-15(17)21/h4-11H,3,12H2,1-2H3
InChIKeyOCYRLRHIWASIIE-UHFFFAOYSA-N
XLogP5.04
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.27
LogP ≤ 55.04
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)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate (CID 21459719) is ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(c2ccccc2)C1.
What is the InChIKey of ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate?
The InChIKey is OCYRLRHIWASIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2/c1-3-25-18(24)16-12-19(2,13-7-5-4-6-8-13)23(22-16)17-10-9-14(20)11-15(17)21/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate?
ethyl 1-(2,4-dichlorophenyl)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate has a molecular weight of 377.27 g/mol, XLogP of 5.04, 4 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)-5-methyl-5-phenyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 21459719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).