6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

C16H13ClFN3O2 — CID 14499378

IUPAC6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nc(C)c(Cl)c3C)cc21
InChIInChI=1S/C16H13ClFN3O2/c1-4-5-20-13-7-12(21-10(3)16(17)9(2)19-21)11(18)6-14(13)23-8-15(20)22/h1,6-7H,5,8H2,2-3H3
InChIKeyDMAAZGZHMDOKJN-UHFFFAOYSA-N
MW333.75 g/mol
LogP2.64
Rot. Bonds2

About 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 14499378) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID14499378
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nc(C)c(Cl)c3C)cc21
InChIInChI=1S/C16H13ClFN3O2/c1-4-5-20-13-7-12(21-10(3)16(17)9(2)19-21)11(18)6-14(13)23-8-15(20)22/h1,6-7H,5,8H2,2-3H3
InChIKeyDMAAZGZHMDOKJN-UHFFFAOYSA-N
XLogP2.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 14499378) is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3nc(C)c(Cl)c3C)cc21.
What is the InChIKey of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is DMAAZGZHMDOKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-4-5-20-13-7-12(21-10(3)16(17)9(2)19-21)11(18)6-14(13)23-8-15(20)22/h1,6-7H,5,8H2,2-3H3.
What are the key properties of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 333.75 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 14499378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).