2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one

C21H15ClF3N5O3 — CID 89407653

IUPAC2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one
SMILESCO/N=C/c1cc(C)c2nc(-c3cnn(CC(F)(F)F)c3-c3ncccc3Cl)oc(=O)c2c1
InChIInChI=1S/C21H15ClF3N5O3/c1-11-6-12(8-28-32-2)7-13-16(11)29-19(33-20(13)31)14-9-27-30(10-21(23,24)25)18(14)17-15(22)4-3-5-26-17/h3-9H,10H2,1-2H3/b28-8+
InChIKeyHXBKPGAJCRDNKM-YLKCYHHESA-N
MW477.83 g/mol
LogP4.62
Rot. Bonds5

About 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one

2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 89407653) has the molecular formula C21H15ClF3N5O3 and a molecular weight of 477.83 g/mol. Its IUPAC name is 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID89407653
Molecular FormulaC21H15ClF3N5O3
Molecular Weight477.83 g/mol
Exact Mass477.08
IUPAC Name2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one
SMILESCO/N=C/c1cc(C)c2nc(-c3cnn(CC(F)(F)F)c3-c3ncccc3Cl)oc(=O)c2c1
InChIInChI=1S/C21H15ClF3N5O3/c1-11-6-12(8-28-32-2)7-13-16(11)29-19(33-20(13)31)14-9-27-30(10-21(23,24)25)18(14)17-15(22)4-3-5-26-17/h3-9H,10H2,1-2H3/b28-8+
InChIKeyHXBKPGAJCRDNKM-YLKCYHHESA-N
XLogP4.62
TPSA95.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.83
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one (CID 89407653) is 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one is CO/N=C/c1cc(C)c2nc(-c3cnn(CC(F)(F)F)c3-c3ncccc3Cl)oc(=O)c2c1.
What is the InChIKey of 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is HXBKPGAJCRDNKM-YLKCYHHESA-N. The full InChI is InChI=1S/C21H15ClF3N5O3/c1-11-6-12(8-28-32-2)7-13-16(11)29-19(33-20(13)31)14-9-27-30(10-21(23,24)25)18(14)17-15(22)4-3-5-26-17/h3-9H,10H2,1-2H3/b28-8+.
What are the key properties of 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one?
2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 477.83 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6-[(E)-methoxyiminomethyl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 89407653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).