ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate

C17H17ClN2O4 — CID 70014300

IUPACethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cn(Cc2cccc(Cl)c2)nc1C
InChIInChI=1S/C17H17ClN2O4/c1-3-24-17(23)16(22)8-15(21)14-10-20(19-11(14)2)9-12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyPNRLORRGUFFLTB-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.60
Rot. Bonds7

About ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate

ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate (PubChem CID 70014300) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate
PubChem CID70014300
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Nameethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cn(Cc2cccc(Cl)c2)nc1C
InChIInChI=1S/C17H17ClN2O4/c1-3-24-17(23)16(22)8-15(21)14-10-20(19-11(14)2)9-12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyPNRLORRGUFFLTB-UHFFFAOYSA-N
XLogP2.60
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745
N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 99815533
1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide
CID 111744567
4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 171854591
ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate
CID 55086211
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474947
1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone
CID 86609936
methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate
CID 107344709
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19344151

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate (CID 70014300) is ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1cn(Cc2cccc(Cl)c2)nc1C.
What is the InChIKey of ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate?
The InChIKey is PNRLORRGUFFLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-3-24-17(23)16(22)8-15(21)14-10-20(19-11(14)2)9-12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate?
ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate has a molecular weight of 348.79 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate is sourced from PubChem (CID 70014300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).