diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate

C25H22N2O7 — CID 71739972

IUPACdiethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(OC)cc2)c1C(=O)OCC
InChIInChI=1S/C25H22N2O7/c1-4-32-24(29)20-21(18-14-15-8-6-7-9-19(15)34-23(18)28)26-27(22(20)25(30)33-5-2)16-10-12-17(31-3)13-11-16/h6-14H,4-5H2,1-3H3
InChIKeyIJDZDULLNMSNCR-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.01
Rot. Bonds7

About diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate

diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate (PubChem CID 71739972) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate
PubChem CID71739972
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Namediethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(OC)cc2)c1C(=O)OCC
InChIInChI=1S/C25H22N2O7/c1-4-32-24(29)20-21(18-14-15-8-6-7-9-19(15)34-23(18)28)26-27(22(20)25(30)33-5-2)16-10-12-17(31-3)13-11-16/h6-14H,4-5H2,1-3H3
InChIKeyIJDZDULLNMSNCR-UHFFFAOYSA-N
XLogP4.01
TPSA109.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-1-(4-methoxyphenyl)-3-methylpyrazole-4-carboxylate
CID 135372866
ethyl 2-methyl-6-(2-oxochromen-3-yl)pyridine-3-carboxylate
CID 23248660
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide
CID 2003866
ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate
CID 154028014
ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate
CID 154028028
4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 155815743
2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
CID 169388247
methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
CID 42155073
ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839527
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]chromen-2-one
CID 70677336
ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 39044279
diethyl 2-(3-oxochromeno[2,3-c]pyrazol-2-yl)propanedioate
CID 11824115

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate (CID 71739972) is diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(OC)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate?
The InChIKey is IJDZDULLNMSNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-4-32-24(29)20-21(18-14-15-8-6-7-9-19(15)34-23(18)28)26-27(22(20)25(30)33-5-2)16-10-12-17(31-3)13-11-16/h6-14H,4-5H2,1-3H3.
What are the key properties of diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate?
diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate has a molecular weight of 462.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71739972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).