ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate

C17H15N3O5 — CID 108738738

IUPACethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H15N3O5/c1-3-24-16(22)12-9-18-20(2)14(12)19-15(21)11-8-10-6-4-5-7-13(10)25-17(11)23/h4-9H,3H2,1-2H3,(H,19,21)
InChIKeyKBFVAPBXNNJEGC-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.96
Rot. Bonds4

About ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate (PubChem CID 108738738) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
PubChem CID108738738
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Nameethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H15N3O5/c1-3-24-16(22)12-9-18-20(2)14(12)19-15(21)11-8-10-6-4-5-7-13(10)25-17(11)23/h4-9H,3H2,1-2H3,(H,19,21)
InChIKeyKBFVAPBXNNJEGC-UHFFFAOYSA-N
XLogP1.96
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 1-methyl-5-[[5-(naphthalen-2-yloxymethyl)furan-2-carbonyl]amino]pyrazole-4-carboxylate
CID 19461156
2-oxo-N-(2-propan-2-ylpyrazol-3-yl)chromene-3-carboxamide
CID 30183382
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738870
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839527
ethyl 5-[(2-amino-4-methoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 110451725
ethyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19440794
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761488
ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839626

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate (CID 108738738) is ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate?
The InChIKey is KBFVAPBXNNJEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-3-24-16(22)12-9-18-20(2)14(12)19-15(21)11-8-10-6-4-5-7-13(10)25-17(11)23/h4-9H,3H2,1-2H3,(H,19,21).
What are the key properties of ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate is sourced from PubChem (CID 108738738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).