6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide

C18H18BrN3O3 — CID 5050109

IUPAC6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2cc3cc(Br)ccc3oc2=O)c(C)n1
InChIInChI=1S/C18H18BrN3O3/c1-4-22-10-13(11(2)20-22)9-21(3)17(23)15-8-12-7-14(19)5-6-16(12)25-18(15)24/h5-8,10H,4,9H2,1-3H3
InChIKeyLGNNLEKUCHDMHW-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.35
Rot. Bonds4

About 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide

6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide (PubChem CID 5050109) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide
PubChem CID5050109
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2cc3cc(Br)ccc3oc2=O)c(C)n1
InChIInChI=1S/C18H18BrN3O3/c1-4-22-10-13(11(2)20-22)9-21(3)17(23)15-8-12-7-14(19)5-6-16(12)25-18(15)24/h5-8,10H,4,9H2,1-3H3
InChIKeyLGNNLEKUCHDMHW-UHFFFAOYSA-N
XLogP3.35
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide (CID 5050109) is 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide is CCn1cc(CN(C)C(=O)c2cc3cc(Br)ccc3oc2=O)c(C)n1.
What is the InChIKey of 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide?
The InChIKey is LGNNLEKUCHDMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-4-22-10-13(11(2)20-22)9-21(3)17(23)15-8-12-7-14(19)5-6-16(12)25-18(15)24/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide?
6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide has a molecular weight of 404.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 5050109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).