ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate

C19H16Cl2N2O2 — CID 133053656

IUPACethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H16Cl2N2O2/c1-3-25-19(24)16-12(2)22-23(13-8-5-4-6-9-13)18(16)14-10-7-11-15(20)17(14)21/h4-11H,3H2,1-2H3
InChIKeyKCFYVAGSWBPPCM-UHFFFAOYSA-N
MW375.26 g/mol
LogP5.33
Rot. Bonds4

About ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate

ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 133053656) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID133053656
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Nameethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H16Cl2N2O2/c1-3-25-19(24)16-12(2)22-23(13-8-5-4-6-9-13)18(16)14-10-7-11-15(20)17(14)21/h4-11H,3H2,1-2H3
InChIKeyKCFYVAGSWBPPCM-UHFFFAOYSA-N
XLogP5.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate (CID 133053656) is ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is KCFYVAGSWBPPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c1-3-25-19(24)16-12(2)22-23(13-8-5-4-6-9-13)18(16)14-10-7-11-15(20)17(14)21/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate?
ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 375.26 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dichlorophenyl)-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 133053656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).