4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one

C22H19N3O5 — CID 90680971

IUPAC4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one
SMILESCOc1ccc(NCC2C(=O)N(C(=O)c3cc4ccccc4oc3=O)N=C2C)cc1
InChIInChI=1S/C22H19N3O5/c1-13-18(12-23-15-7-9-16(29-2)10-8-15)21(27)25(24-13)20(26)17-11-14-5-3-4-6-19(14)30-22(17)28/h3-11,18,23H,12H2,1-2H3
InChIKeyZMXAVFQLWVRSGB-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.89
Rot. Bonds5

About 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one

4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one (PubChem CID 90680971) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one
PubChem CID90680971
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one
SMILESCOc1ccc(NCC2C(=O)N(C(=O)c3cc4ccccc4oc3=O)N=C2C)cc1
InChIInChI=1S/C22H19N3O5/c1-13-18(12-23-15-7-9-16(29-2)10-8-15)21(27)25(24-13)20(26)17-11-14-5-3-4-6-19(14)30-22(17)28/h3-11,18,23H,12H2,1-2H3
InChIKeyZMXAVFQLWVRSGB-UHFFFAOYSA-N
XLogP2.89
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one?
The IUPAC name of 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one (CID 90680971) is 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one is COc1ccc(NCC2C(=O)N(C(=O)c3cc4ccccc4oc3=O)N=C2C)cc1.
What is the InChIKey of 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one?
The InChIKey is ZMXAVFQLWVRSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13-18(12-23-15-7-9-16(29-2)10-8-15)21(27)25(24-13)20(26)17-11-14-5-3-4-6-19(14)30-22(17)28/h3-11,18,23H,12H2,1-2H3.
What are the key properties of 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one?
4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one has a molecular weight of 405.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one is sourced from PubChem (CID 90680971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).