ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate

C19H16Cl2N2O4 — CID 163525426

IUPACethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(Oc2cc(Cl)cc(Cl)c2)c1CO
InChIInChI=1S/C19H16Cl2N2O4/c1-2-26-19(25)17-16(11-24)18(23(22-17)14-6-4-3-5-7-14)27-15-9-12(20)8-13(21)10-15/h3-10,24H,2,11H2,1H3
InChIKeyDOIHMFYTXPEZBR-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.64
Rot. Bonds6

About ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate

ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 163525426) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate
PubChem CID163525426
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Nameethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(Oc2cc(Cl)cc(Cl)c2)c1CO
InChIInChI=1S/C19H16Cl2N2O4/c1-2-26-19(25)17-16(11-24)18(23(22-17)14-6-4-3-5-7-14)27-15-9-12(20)8-13(21)10-15/h3-10,24H,2,11H2,1H3
InChIKeyDOIHMFYTXPEZBR-UHFFFAOYSA-N
XLogP4.64
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,5-dichlorophenoxy)-4-ethyl-3-(methoxymethyl)-1-phenylpyrazole
CID 163778460
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
CID 100975890
[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methanol
CID 39096917
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate (CID 163525426) is ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(Oc2cc(Cl)cc(Cl)c2)c1CO.
What is the InChIKey of ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is DOIHMFYTXPEZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-2-26-19(25)17-16(11-24)18(23(22-17)14-6-4-3-5-7-14)27-15-9-12(20)8-13(21)10-15/h3-10,24H,2,11H2,1H3.
What are the key properties of ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate?
ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 407.25 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dichlorophenoxy)-4-(hydroxymethyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 163525426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).