5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide

C21H19N3O4S — CID 118725782

IUPAC5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(C(N)=O)C(c2ccc(SC)cc2)C1
InChIInChI=1S/C21H19N3O4S/c1-27-17-9-5-13-6-10-18(25)28-20(13)19(17)15-11-16(24(23-15)21(22)26)12-3-7-14(29-2)8-4-12/h3-10,16H,11H2,1-2H3,(H2,22,26)
InChIKeyMKRUUBYBTIUWQP-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.75
Rot. Bonds4

About 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide

5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 118725782) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID118725782
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(C(N)=O)C(c2ccc(SC)cc2)C1
InChIInChI=1S/C21H19N3O4S/c1-27-17-9-5-13-6-10-18(25)28-20(13)19(17)15-11-16(24(23-15)21(22)26)12-3-7-14(29-2)8-4-12/h3-10,16H,11H2,1-2H3,(H2,22,26)
InChIKeyMKRUUBYBTIUWQP-UHFFFAOYSA-N
XLogP3.75
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 118725782) is 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide is COc1ccc2ccc(=O)oc2c1C1=NN(C(N)=O)C(c2ccc(SC)cc2)C1.
What is the InChIKey of 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is MKRUUBYBTIUWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-27-17-9-5-13-6-10-18(25)28-20(13)19(17)15-11-16(24(23-15)21(22)26)12-3-7-14(29-2)8-4-12/h3-10,16H,11H2,1-2H3,(H2,22,26).
What are the key properties of 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide?
5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 118725782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).