3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one

C13H9FN2O2 — CID 137321294

IUPAC3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one
SMILESCc1c(F)c(=O)oc2cc(-n3cccn3)ccc12
InChIInChI=1S/C13H9FN2O2/c1-8-10-4-3-9(16-6-2-5-15-16)7-11(10)18-13(17)12(8)14/h2-7H,1H3
InChIKeyDZXVMKRGJFVESX-UHFFFAOYSA-N
MW244.23 g/mol
LogP2.43
Rot. Bonds1

About 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one

3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one (PubChem CID 137321294) has the molecular formula C13H9FN2O2 and a molecular weight of 244.23 g/mol. Its IUPAC name is 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one.

Molecular Properties

Compound Name3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one
PubChem CID137321294
Molecular FormulaC13H9FN2O2
Molecular Weight244.23 g/mol
Exact Mass244.06
IUPAC Name3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one
SMILESCc1c(F)c(=O)oc2cc(-n3cccn3)ccc12
InChIInChI=1S/C13H9FN2O2/c1-8-10-4-3-9(16-6-2-5-15-16)7-11(10)18-13(17)12(8)14/h2-7H,1H3
InChIKeyDZXVMKRGJFVESX-UHFFFAOYSA-N
XLogP2.43
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one?
The IUPAC name of 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one (CID 137321294) is 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one.
What is the SMILES notation for 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one?
The canonical SMILES for 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one is Cc1c(F)c(=O)oc2cc(-n3cccn3)ccc12.
What is the InChIKey of 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one?
The InChIKey is DZXVMKRGJFVESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2/c1-8-10-4-3-9(16-6-2-5-15-16)7-11(10)18-13(17)12(8)14/h2-7H,1H3.
What are the key properties of 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one?
3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one has a molecular weight of 244.23 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-7-pyrazol-1-ylchromen-2-one is sourced from PubChem (CID 137321294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).