7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one

C13H11FN2O2 — CID 114674787

IUPAC7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
SMILESCn1cc(C2CC(=O)c3ccc(F)cc3O2)cn1
InChIInChI=1S/C13H11FN2O2/c1-16-7-8(6-15-16)12-5-11(17)10-3-2-9(14)4-13(10)18-12/h2-4,6-7,12H,5H2,1H3
InChIKeyXQHMRTZDMZCQEO-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.27
Rot. Bonds1

About 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one

7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one (PubChem CID 114674787) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
PubChem CID114674787
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
SMILESCn1cc(C2CC(=O)c3ccc(F)cc3O2)cn1
InChIInChI=1S/C13H11FN2O2/c1-16-7-8(6-15-16)12-5-11(17)10-3-2-9(14)4-13(10)18-12/h2-4,6-7,12H,5H2,1H3
InChIKeyXQHMRTZDMZCQEO-UHFFFAOYSA-N
XLogP2.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114672192
6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114672943
6-methoxy-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114674030
2-(3,5-dichlorophenyl)-7-fluoro-2,3-dihydrochromen-4-one
CID 114674547
2-(4-cyclopropylphenyl)-7-fluoro-2,3-dihydrochromen-4-one
CID 114674557
7-fluoro-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 5271543
7-fluoro-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674580
7-fluoro-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 114674776
2-(4-bromo-3-fluorophenyl)-7-fluoro-2,3-dihydrochromen-4-one
CID 114674698
2-bromo-7-fluoro-2,3-dihydrochromen-4-one
CID 172550133
2-(2-bromo-4-methylphenyl)-7-fluoro-2,3-dihydrochromen-4-one
CID 114674816
6-methyl-2-(1-propylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 103573832

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one (CID 114674787) is 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one is Cn1cc(C2CC(=O)c3ccc(F)cc3O2)cn1.
What is the InChIKey of 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one?
The InChIKey is XQHMRTZDMZCQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-16-7-8(6-15-16)12-5-11(17)10-3-2-9(14)4-13(10)18-12/h2-4,6-7,12H,5H2,1H3.
What are the key properties of 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one?
7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one has a molecular weight of 246.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114674787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).