ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate

C19H15Cl3N2O3 — CID 59781609

IUPACethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CO
InChIInChI=1S/C19H15Cl3N2O3/c1-2-27-19(26)17-14(10-25)18(11-3-5-12(20)6-4-11)24(23-17)16-8-7-13(21)9-15(16)22/h3-9,25H,2,10H2,1H3
InChIKeyNQBUUALGGAVGJB-UHFFFAOYSA-N
MW425.70 g/mol
LogP5.17
Rot. Bonds5

About ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate

ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate (PubChem CID 59781609) has the molecular formula C19H15Cl3N2O3 and a molecular weight of 425.70 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
PubChem CID59781609
Molecular FormulaC19H15Cl3N2O3
Molecular Weight425.70 g/mol
Exact Mass424.01
IUPAC Nameethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CO
InChIInChI=1S/C19H15Cl3N2O3/c1-2-27-19(26)17-14(10-25)18(11-3-5-12(20)6-4-11)24(23-17)16-8-7-13(21)9-15(16)22/h3-9,25H,2,10H2,1H3
InChIKeyNQBUUALGGAVGJB-UHFFFAOYSA-N
XLogP5.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 118436846
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-N-(2-trimethylsilylethyl)pyrazole-3-carboxamide
CID 86567497
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate (CID 59781609) is ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CO.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate?
The InChIKey is NQBUUALGGAVGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O3/c1-2-27-19(26)17-14(10-25)18(11-3-5-12(20)6-4-11)24(23-17)16-8-7-13(21)9-15(16)22/h3-9,25H,2,10H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate has a molecular weight of 425.70 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 59781609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).