ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide

C17H21N3O3 — CID 91515379

IUPACethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide
SMILESCC.CCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C15H15N3O3.C2H6/c1-2-7-16-13(19)9-18-14-10-5-3-4-6-12(10)21-15(20)11(14)8-17-18;1-2/h3-6,8H,2,7,9H2,1H3,(H,16,19);1-2H3
InChIKeyVKTJKQQYQYVUIU-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.70
Rot. Bonds4

About ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide

ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide (PubChem CID 91515379) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide.

Molecular Properties

Compound Nameethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide
PubChem CID91515379
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide
SMILESCC.CCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C15H15N3O3.C2H6/c1-2-7-16-13(19)9-18-14-10-5-3-4-6-12(10)21-15(20)11(14)8-17-18;1-2/h3-6,8H,2,7,9H2,1H3,(H,16,19);1-2H3
InChIKeyVKTJKQQYQYVUIU-UHFFFAOYSA-N
XLogP2.70
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide?
The IUPAC name of ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide (CID 91515379) is ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide.
What is the SMILES notation for ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide?
The canonical SMILES for ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide is CC.CCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21.
What is the InChIKey of ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide?
The InChIKey is VKTJKQQYQYVUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3.C2H6/c1-2-7-16-13(19)9-18-14-10-5-3-4-6-12(10)21-15(20)11(14)8-17-18;1-2/h3-6,8H,2,7,9H2,1H3,(H,16,19);1-2H3.
What are the key properties of ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide?
ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide has a molecular weight of 315.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-propylacetamide is sourced from PubChem (CID 91515379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).