2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one

C17H19N3O3S — CID 139780091

IUPAC2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(=NOC)CCS3)c1=O
InChIInChI=1S/C17H19N3O3S/c1-4-20-17(22)12(9-18-20)16(21)11-5-6-14-15(10(11)2)13(19-23-3)7-8-24-14/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyWSRATFRBBPHXRL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.58
Rot. Bonds4

About 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one

2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one (PubChem CID 139780091) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
PubChem CID139780091
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(=NOC)CCS3)c1=O
InChIInChI=1S/C17H19N3O3S/c1-4-20-17(22)12(9-18-20)16(21)11-5-6-14-15(10(11)2)13(19-23-3)7-8-24-14/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyWSRATFRBBPHXRL-UHFFFAOYSA-N
XLogP2.58
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one (CID 139780091) is 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc3c(c2C)C(=NOC)CCS3)c1=O.
What is the InChIKey of 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one?
The InChIKey is WSRATFRBBPHXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-4-20-17(22)12(9-18-20)16(21)11-5-6-14-15(10(11)2)13(19-23-3)7-8-24-14/h5-6,9,18H,4,7-8H2,1-3H3.
What are the key properties of 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one?
2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one has a molecular weight of 345.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methoxyimino-5-methyl-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 139780091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).