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

C12H10Cl2N2O3 — CID 23330093

IUPACethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C12H10Cl2N2O3/c1-2-19-12(18)10-6-11(17)16(15-10)7-3-4-8(13)9(14)5-7/h3-6,15H,2H2,1H3
InChIKeyFZLIMGPHATYPGA-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.65
Rot. Bonds3

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

ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 23330093) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID23330093
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Nameethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C12H10Cl2N2O3/c1-2-19-12(18)10-6-11(17)16(15-10)7-3-4-8(13)9(14)5-7/h3-6,15H,2H2,1H3
InChIKeyFZLIMGPHATYPGA-UHFFFAOYSA-N
XLogP2.65
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 139483807
2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19021966
ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 86631717
2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 2801248
2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 23373996
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
ethyl 1-(3,4-dichlorophenyl)-2-methyl-4-oxopyridine-3-carboxylate
CID 22769971
acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 90856246
5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19090338
ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
CID 69038701
ethyl 1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxylate
CID 24822410
ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate
CID 23048494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 23330093) is ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(-c2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is FZLIMGPHATYPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c1-2-19-12(18)10-6-11(17)16(15-10)7-3-4-8(13)9(14)5-7/h3-6,15H,2H2,1H3.
What are the key properties of ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 301.13 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 23330093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).