2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide

C17H15F2N3O3 — CID 48661791

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H15F2N3O3/c1-9-13(10(2)22(21-9)17(18)19)8-15(23)20-12-4-5-14-11(7-12)3-6-16(24)25-14/h3-7,17H,8H2,1-2H3,(H,20,23)
InChIKeyNIGIIEFRLSVQRD-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.18
Rot. Bonds4

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide (PubChem CID 48661791) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide
PubChem CID48661791
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H15F2N3O3/c1-9-13(10(2)22(21-9)17(18)19)8-15(23)20-12-4-5-14-11(7-12)3-6-16(24)25-14/h3-7,17H,8H2,1-2H3,(H,20,23)
InChIKeyNIGIIEFRLSVQRD-UHFFFAOYSA-N
XLogP3.18
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.18
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 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide (CID 48661791) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide is Cc1nn(C(F)F)c(C)c1CC(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide?
The InChIKey is NIGIIEFRLSVQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-9-13(10(2)22(21-9)17(18)19)8-15(23)20-12-4-5-14-11(7-12)3-6-16(24)25-14/h3-7,17H,8H2,1-2H3,(H,20,23).
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide has a molecular weight of 347.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-oxochromen-6-yl)acetamide is sourced from PubChem (CID 48661791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).