7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

C16H10ClF4N3O2 — CID 19436746

IUPAC7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(-c3nn(C)c(C(F)(F)F)c3Cl)c(F)cc21
InChIInChI=1S/C16H10ClF4N3O2/c1-3-4-24-10-6-9(18)8(5-11(10)26-7-12(24)25)14-13(17)15(16(19,20)21)23(2)22-14/h1,5-6H,4,7H2,2H3
InChIKeyXXGCAGMQXRXVIX-UHFFFAOYSA-N
MW387.72 g/mol
LogP3.26
Rot. Bonds2

About 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 19436746) has the molecular formula C16H10ClF4N3O2 and a molecular weight of 387.72 g/mol. Its IUPAC name is 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID19436746
Molecular FormulaC16H10ClF4N3O2
Molecular Weight387.72 g/mol
Exact Mass387.04
IUPAC Name7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(-c3nn(C)c(C(F)(F)F)c3Cl)c(F)cc21
InChIInChI=1S/C16H10ClF4N3O2/c1-3-4-24-10-6-9(18)8(5-11(10)26-7-12(24)25)14-13(17)15(16(19,20)21)23(2)22-14/h1,5-6H,4,7H2,2H3
InChIKeyXXGCAGMQXRXVIX-UHFFFAOYSA-N
XLogP3.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.72
LogP ≤ 53.26
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 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 19436746) is 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(-c3nn(C)c(C(F)(F)F)c3Cl)c(F)cc21.
What is the InChIKey of 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is XXGCAGMQXRXVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O2/c1-3-4-24-10-6-9(18)8(5-11(10)26-7-12(24)25)14-13(17)15(16(19,20)21)23(2)22-14/h1,5-6H,4,7H2,2H3.
What are the key properties of 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 387.72 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 19436746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).